GENERAL INFO

Title: 000070333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47180
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: -503.054285575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8642 0.1322 0.0048 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6407 -66.8575 -83.0485 0.1107 0.0025 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -503.054237049 Eh
Zero-point correction 0.225193 Eh
Thermal correction to Energy 0.236930 Eh
Thermal correction to Enthalpy 0.237874 Eh
Thermal correction to Gibbs Free Energy 0.187328 Eh
Sum of electronic and zero-point Energies -502.829044 Eh
Sum of electronic and thermal Energies -502.817307 Eh
Sum of electronic and thermal Enthalpies -502.816363 Eh
Sum of electronic and thermal Free Energies -502.866909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8692 0.0220 0.0038 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8866 -66.8848 -83.0481 0.3391 -0.0024 0.0061

Report data Creative Commons License
This HTML file Creative Commons License