GENERAL INFO

Title: 000152782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -465.034443385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8390 -0.0116 -0.0622 0.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0849 -65.4945 -75.7982 -1.3748 -0.1642 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -465.034450649 Eh
Zero-point correction 0.219380 Eh
Thermal correction to Energy 0.231361 Eh
Thermal correction to Enthalpy 0.232305 Eh
Thermal correction to Gibbs Free Energy 0.181128 Eh
Sum of electronic and zero-point Energies -464.815070 Eh
Sum of electronic and thermal Energies -464.803090 Eh
Sum of electronic and thermal Enthalpies -464.802146 Eh
Sum of electronic and thermal Free Energies -464.853323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 0.0271 0.0613 0.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0980 -65.5473 -75.7978 1.3864 0.1774 0.0347

Report data Creative Commons License
This HTML file Creative Commons License