GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-13-t1 3m-tbudavephos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2330
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2091.87363824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9261 1.9187 0.1192 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8302 -246.9311 -251.4598 -5.6196 14.4665 4.8611

JOB |

Energies

Energy Value Units
SCF Done: -2091.88286875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4943 0.7045 -0.5826 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0030 -246.2061 -253.4100 -8.0591 10.8266 2.8773

JOB |

Energies

Energy Value Units
SCF Done: -2091.88286875 Eh
Zero-point correction 0.674610 Eh
Thermal correction to Energy 0.718224 Eh
Thermal correction to Enthalpy 0.719168 Eh
Thermal correction to Gibbs Free Energy 0.602581 Eh
Sum of electronic and zero-point Energies -2091.208259 Eh
Sum of electronic and thermal Energies -2091.164645 Eh
Sum of electronic and thermal Enthalpies -2091.163701 Eh
Sum of electronic and thermal Free Energies -2091.280288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4943 0.7045 -0.5827 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0030 -246.2061 -253.4099 -8.0592 10.8266 2.8773

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