GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-opt 3e_pcy3_6cn19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H42NO2PPd
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: -1802.05629854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5306 2.6004 -0.3934 9.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2955 -219.5555 -230.4963 3.9970 6.0955 -4.9100

JOB |

Energies

Energy Value Units
SCF Done: -1802.05629854 Eh
Zero-point correction 0.640355 Eh
Thermal correction to Energy 0.677183 Eh
Thermal correction to Enthalpy 0.678127 Eh
Thermal correction to Gibbs Free Energy 0.569028 Eh
Sum of electronic and zero-point Energies -1801.415944 Eh
Sum of electronic and thermal Energies -1801.379116 Eh
Sum of electronic and thermal Enthalpies -1801.378172 Eh
Sum of electronic and thermal Free Energies -1801.487270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5306 2.6004 -0.3934 9.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2952 -219.5554 -230.4963 3.9969 6.0955 -4.9100

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