GENERAL INFO

Title: 000016478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10616
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: -503.096108770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 -0.2756 -0.0002 0.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5995 -69.6775 -82.8656 -1.6239 -0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -503.096018967 Eh
Zero-point correction 0.227415 Eh
Thermal correction to Energy 0.239190 Eh
Thermal correction to Enthalpy 0.240134 Eh
Thermal correction to Gibbs Free Energy 0.189877 Eh
Sum of electronic and zero-point Energies -502.868604 Eh
Sum of electronic and thermal Energies -502.856829 Eh
Sum of electronic and thermal Enthalpies -502.855885 Eh
Sum of electronic and thermal Free Energies -502.906142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 0.2001 0.0003 0.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8816 -70.4384 -82.8636 1.1177 0.0004 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License