GENERAL INFO

Title: /in_vacuum PR3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 18 H 15 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
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: -1035.27006098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 0.2363 -1.4129 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0260 -107.0556 -144.5635 1.2385 -13.1879 -8.5998

JOB |

Energies

Energy Value Units
SCF Done: -1035.27006098 Eh
Zero-point correction 0.266260 Eh
Thermal correction to Energy 0.282670 Eh
Thermal correction to Enthalpy 0.283614 Eh
Thermal correction to Gibbs Free Energy 0.219524 Eh
Sum of electronic and zero-point Energies -1035.003801 Eh
Sum of electronic and thermal Energies -1034.987391 Eh
Sum of electronic and thermal Enthalpies -1034.986447 Eh
Sum of electronic and thermal Free Energies -1035.050537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 0.2363 -1.4129 1.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0260 -107.0556 -144.5635 1.2385 -13.1879 -8.5998

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