GENERAL INFO

Title: 000070017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 P 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.374263875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 0.0089 1.5522 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3427 -74.3552 -87.2316 -0.1181 -0.0687 4.3029

JOB |

Energies

Energy Value Units
SCF Done: -804.374273354 Eh
Zero-point correction 0.187172 Eh
Thermal correction to Energy 0.197569 Eh
Thermal correction to Enthalpy 0.198513 Eh
Thermal correction to Gibbs Free Energy 0.149426 Eh
Sum of electronic and zero-point Energies -804.187101 Eh
Sum of electronic and thermal Energies -804.176704 Eh
Sum of electronic and thermal Enthalpies -804.175760 Eh
Sum of electronic and thermal Free Energies -804.224848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 1.1507 -1.0418 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3418 -76.9092 -84.2641 0.1394 0.0565 6.5787

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