GENERAL INFO

Title: 000138674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14
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: -503.040584197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3052 -0.3898 0.3734 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1509 -72.0434 -78.4701 -2.3763 2.6260 0.6269

JOB |

Energies

Energy Value Units
SCF Done: -503.040579238 Eh
Zero-point correction 0.229613 Eh
Thermal correction to Energy 0.239526 Eh
Thermal correction to Enthalpy 0.240470 Eh
Thermal correction to Gibbs Free Energy 0.193748 Eh
Sum of electronic and zero-point Energies -502.810966 Eh
Sum of electronic and thermal Energies -502.801053 Eh
Sum of electronic and thermal Enthalpies -502.800109 Eh
Sum of electronic and thermal Free Energies -502.846831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 0.4021 -0.3508 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0414 -72.1429 -78.5311 2.4479 -2.4232 0.9553

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