GENERAL INFO

Title: 000278132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16
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: -504.260001099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 -0.1528 0.0028 0.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1879 -73.2654 -82.0713 -0.1635 -1.3707 -1.5362

JOB |

Energies

Energy Value Units
SCF Done: -504.259994303 Eh
Zero-point correction 0.251657 Eh
Thermal correction to Energy 0.262961 Eh
Thermal correction to Enthalpy 0.263905 Eh
Thermal correction to Gibbs Free Energy 0.214329 Eh
Sum of electronic and zero-point Energies -504.008338 Eh
Sum of electronic and thermal Energies -503.997034 Eh
Sum of electronic and thermal Enthalpies -503.996090 Eh
Sum of electronic and thermal Free Energies -504.045665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 -0.1584 0.0117 0.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3936 -73.0490 -82.2965 -0.0056 -1.3511 0.5995

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