GENERAL INFO

Title: 000080011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -542.278147967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6713 -74.9301 -86.9464 0.0003 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -542.278147966 Eh
Zero-point correction 0.254674 Eh
Thermal correction to Energy 0.267120 Eh
Thermal correction to Enthalpy 0.268064 Eh
Thermal correction to Gibbs Free Energy 0.212603 Eh
Sum of electronic and zero-point Energies -542.023474 Eh
Sum of electronic and thermal Energies -542.011028 Eh
Sum of electronic and thermal Enthalpies -542.010084 Eh
Sum of electronic and thermal Free Energies -542.065545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6713 -74.9301 -86.9464 -0.0004 -0.0006 0.0002

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