GENERAL INFO

Title: 000089516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -466.236178371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 -0.7014 -0.0297 0.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1379 -68.6026 -76.1695 -0.9058 0.8273 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -466.236138557 Eh
Zero-point correction 0.245189 Eh
Thermal correction to Energy 0.256336 Eh
Thermal correction to Enthalpy 0.257280 Eh
Thermal correction to Gibbs Free Energy 0.208996 Eh
Sum of electronic and zero-point Energies -465.990950 Eh
Sum of electronic and thermal Energies -465.979803 Eh
Sum of electronic and thermal Enthalpies -465.978858 Eh
Sum of electronic and thermal Free Energies -466.027143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 -0.7383 -0.0293 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0596 -68.8431 -76.1457 -1.0009 0.9514 -0.6227

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