GENERAL INFO

Title: 000074148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42632
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: -464.992969421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7434 0.0000 0.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3032 -65.0114 -78.8022 0.0000 -0.5846 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -464.992968390 Eh
Zero-point correction 0.219113 Eh
Thermal correction to Energy 0.231057 Eh
Thermal correction to Enthalpy 0.232001 Eh
Thermal correction to Gibbs Free Energy 0.180094 Eh
Sum of electronic and zero-point Energies -464.773856 Eh
Sum of electronic and thermal Energies -464.761912 Eh
Sum of electronic and thermal Enthalpies -464.760968 Eh
Sum of electronic and thermal Free Energies -464.812875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7435 0.0000 0.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2871 -65.0314 -78.8185 0.0000 -0.3496 0.0000

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