GENERAL INFO

Title: /3n-cymephos/3n-cymephos-11-c4/3n-cymephos-11-c4-opt 3n-cymephos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4187
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O2PPd
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: -1976.23987326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 -2.1820 -4.1060 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4720 -252.6977 -253.1626 -7.1111 0.5500 -10.4603

JOB |

Energies

Energy Value Units
SCF Done: -1976.23987326 Eh
Zero-point correction 0.681646 Eh
Thermal correction to Energy 0.720343 Eh
Thermal correction to Enthalpy 0.721287 Eh
Thermal correction to Gibbs Free Energy 0.612864 Eh
Sum of electronic and zero-point Energies -1975.558227 Eh
Sum of electronic and thermal Energies -1975.519530 Eh
Sum of electronic and thermal Enthalpies -1975.518586 Eh
Sum of electronic and thermal Free Energies -1975.627009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 -2.1820 -4.1059 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4719 -252.6974 -253.1625 -7.1111 0.5500 -10.4603

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