GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-opt 3e_pcy3_6cn15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5797
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.80959823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1607 0.3166 -0.8773 11.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5550 -238.7610 -237.8597 19.1109 8.1111 1.1999

JOB |

Energies

Energy Value Units
SCF Done: -1977.80959823 Eh
Zero-point correction 0.665404 Eh
Thermal correction to Energy 0.705197 Eh
Thermal correction to Enthalpy 0.706142 Eh
Thermal correction to Gibbs Free Energy 0.590358 Eh
Sum of electronic and zero-point Energies -1977.144194 Eh
Sum of electronic and thermal Energies -1977.104401 Eh
Sum of electronic and thermal Enthalpies -1977.103457 Eh
Sum of electronic and thermal Free Energies -1977.219240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1607 0.3165 -0.8774 11.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5549 -238.7611 -237.8597 19.1110 8.1112 1.1998

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