GENERAL INFO

Title: /3f-davephos/3f-davephos-13-t1 3f-davephos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2475
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.45660827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 -3.7144 2.1411 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0530 -274.6604 -281.6290 -7.0417 -1.2633 5.3663

JOB |

Energies

Energy Value Units
SCF Done: -2246.45660827 Eh
Zero-point correction 0.749532 Eh
Thermal correction to Energy 0.794052 Eh
Thermal correction to Enthalpy 0.794996 Eh
Thermal correction to Gibbs Free Energy 0.674377 Eh
Sum of electronic and zero-point Energies -2245.707076 Eh
Sum of electronic and thermal Energies -2245.662556 Eh
Sum of electronic and thermal Enthalpies -2245.661612 Eh
Sum of electronic and thermal Free Energies -2245.782232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 -3.7145 2.1411 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0532 -274.6607 -281.6291 -7.0415 -1.2632 5.3662

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