GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne07-ts-ec2-ec3/3e-pcy3-6cne07-ts-ec2-ec3-opt 3e_pcy3_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
Calculation type: Geometry optimization TS
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: -2288.33931350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7113 -7.8169 -0.5903 8.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.8442 -311.5363 -280.9251 40.8939 7.4828 -5.7780

JOB |

Energies

Energy Value Units
SCF Done: -2288.33931350 Eh
Zero-point correction 0.833725 Eh
Thermal correction to Energy 0.881129 Eh
Thermal correction to Enthalpy 0.882073 Eh
Thermal correction to Gibbs Free Energy 0.752957 Eh
Sum of electronic and zero-point Energies -2287.505589 Eh
Sum of electronic and thermal Energies -2287.458184 Eh
Sum of electronic and thermal Enthalpies -2287.457240 Eh
Sum of electronic and thermal Free Energies -2287.586357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7113 -7.8169 -0.5904 8.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.8442 -311.5362 -280.9252 40.8937 7.4829 -5.7781

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