GENERAL INFO

Title: 000141810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12
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: -501.850436372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 0.0000 0.2852 0.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8106 -67.6898 -76.6882 0.0001 0.3557 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -501.850432624 Eh
Zero-point correction 0.207578 Eh
Thermal correction to Energy 0.216989 Eh
Thermal correction to Enthalpy 0.217933 Eh
Thermal correction to Gibbs Free Energy 0.173146 Eh
Sum of electronic and zero-point Energies -501.642855 Eh
Sum of electronic and thermal Energies -501.633443 Eh
Sum of electronic and thermal Enthalpies -501.632499 Eh
Sum of electronic and thermal Free Energies -501.677287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 0.0000 0.2822 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7969 -67.6903 -76.7168 0.0000 0.2879 0.0000

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