GENERAL INFO

Title: 000145447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79332
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: -464.909990387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 0.0000 0.0000 0.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7042 -69.9665 -68.5918 0.0003 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -464.909990388 Eh
Zero-point correction 0.221949 Eh
Thermal correction to Energy 0.230797 Eh
Thermal correction to Enthalpy 0.231741 Eh
Thermal correction to Gibbs Free Energy 0.189143 Eh
Sum of electronic and zero-point Energies -464.688042 Eh
Sum of electronic and thermal Energies -464.679193 Eh
Sum of electronic and thermal Enthalpies -464.678249 Eh
Sum of electronic and thermal Free Energies -464.720848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2453 0.0000 0.0000 0.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7390 -69.9665 -68.5918 0.0000 0.0000 -0.0003

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