GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn18-t3-boh3/3e-pcy3-6cn18-t3-boh3-opt 3e_pcy3_6cn18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5791
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
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: -2054.12099221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3061 -0.4087 -2.4750 8.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4337 -241.3070 -247.1504 7.1697 4.0187 6.8246

JOB |

Energies

Energy Value Units
SCF Done: -2054.12099221 Eh
Zero-point correction 0.691190 Eh
Thermal correction to Energy 0.732415 Eh
Thermal correction to Enthalpy 0.733360 Eh
Thermal correction to Gibbs Free Energy 0.616775 Eh
Sum of electronic and zero-point Energies -2053.429802 Eh
Sum of electronic and thermal Energies -2053.388577 Eh
Sum of electronic and thermal Enthalpies -2053.387633 Eh
Sum of electronic and thermal Free Energies -2053.504217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3061 -0.4087 -2.4750 8.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4337 -241.3070 -247.1504 7.1697 4.0187 6.8246

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