GENERAL INFO

Title: 000142639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76226
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: -503.062069349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4499 0.3240 -0.0128 0.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1074 -71.1805 -77.9864 -0.1988 1.5116 0.7995

JOB |

Energies

Energy Value Units
SCF Done: -503.062062835 Eh
Zero-point correction 0.230612 Eh
Thermal correction to Energy 0.240452 Eh
Thermal correction to Enthalpy 0.241396 Eh
Thermal correction to Gibbs Free Energy 0.195795 Eh
Sum of electronic and zero-point Energies -502.831451 Eh
Sum of electronic and thermal Energies -502.821611 Eh
Sum of electronic and thermal Enthalpies -502.820666 Eh
Sum of electronic and thermal Free Energies -502.866268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 -0.3188 0.0081 0.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0734 -71.1590 -78.1223 0.1373 -1.4199 0.6068

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