GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-opt 3t_tbujohnphos_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5329
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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: -2284.48055658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 7.4924 -2.7056 8.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0587 -344.0373 -280.6984 36.1736 -1.4621 0.5400

JOB |

Energies

Energy Value Units
SCF Done: -2284.48055658 Eh
Zero-point correction 0.746254 Eh
Thermal correction to Energy 0.794195 Eh
Thermal correction to Enthalpy 0.795139 Eh
Thermal correction to Gibbs Free Energy 0.665287 Eh
Sum of electronic and zero-point Energies -2283.734302 Eh
Sum of electronic and thermal Energies -2283.686362 Eh
Sum of electronic and thermal Enthalpies -2283.685417 Eh
Sum of electronic and thermal Free Energies -2283.815270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 7.4924 -2.7056 8.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0588 -344.0373 -280.6985 36.1736 -1.4621 0.5400

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