GENERAL INFO

Title: 000017470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.232646904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 0.2008 -0.1258 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4965 -69.2594 -76.5389 -0.1014 0.2637 -1.1370

JOB |

Energies

Energy Value Units
SCF Done: -466.232562809 Eh
Zero-point correction 0.243456 Eh
Thermal correction to Energy 0.254992 Eh
Thermal correction to Enthalpy 0.255936 Eh
Thermal correction to Gibbs Free Energy 0.207127 Eh
Sum of electronic and zero-point Energies -465.989107 Eh
Sum of electronic and thermal Energies -465.977571 Eh
Sum of electronic and thermal Enthalpies -465.976627 Eh
Sum of electronic and thermal Free Energies -466.025436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 0.2545 0.1303 0.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6539 -69.2774 -76.5161 0.0286 0.1819 1.2153

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