GENERAL INFO

Title: 000144141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77436
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: -464.923077555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 0.0000 0.0001 0.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9258 -70.3381 -69.4949 0.0001 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -464.923077564 Eh
Zero-point correction 0.221076 Eh
Thermal correction to Energy 0.230709 Eh
Thermal correction to Enthalpy 0.231654 Eh
Thermal correction to Gibbs Free Energy 0.186497 Eh
Sum of electronic and zero-point Energies -464.702001 Eh
Sum of electronic and thermal Energies -464.692368 Eh
Sum of electronic and thermal Enthalpies -464.691424 Eh
Sum of electronic and thermal Free Energies -464.736580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 0.0000 0.0001 0.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9623 -70.3382 -69.4949 0.0001 0.0003 -0.0002

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