GENERAL INFO

Title: 000140670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72523
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: -464.925067280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.3443 0.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7552 -65.7157 -72.9604 -0.0008 -0.0013 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -464.925067279 Eh
Zero-point correction 0.220447 Eh
Thermal correction to Energy 0.230498 Eh
Thermal correction to Enthalpy 0.231442 Eh
Thermal correction to Gibbs Free Energy 0.185855 Eh
Sum of electronic and zero-point Energies -464.704620 Eh
Sum of electronic and thermal Energies -464.694569 Eh
Sum of electronic and thermal Enthalpies -464.693625 Eh
Sum of electronic and thermal Free Energies -464.739212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.3443 0.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7552 -65.7157 -72.9719 0.0000 -0.0013 0.0004

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