GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-opt 3e_pcy3_6ome09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45O3PPd
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: -1824.32638725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7385 -3.3640 -2.8831 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8617 -226.6518 -235.7482 -4.4080 3.1234 -9.0563

JOB |

Energies

Energy Value Units
SCF Done: -1824.32638725 Eh
Zero-point correction 0.673079 Eh
Thermal correction to Energy 0.709848 Eh
Thermal correction to Enthalpy 0.710793 Eh
Thermal correction to Gibbs Free Energy 0.603576 Eh
Sum of electronic and zero-point Energies -1823.653308 Eh
Sum of electronic and thermal Energies -1823.616539 Eh
Sum of electronic and thermal Enthalpies -1823.615595 Eh
Sum of electronic and thermal Free Energies -1823.722811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7385 -3.3639 -2.8831 4.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8616 -226.6517 -235.7482 -4.4079 3.1233 -9.0563

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