GENERAL INFO

Title: 000296911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.703885772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2697 -0.3227 0.5717 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1949 -54.1042 -49.9183 1.4271 -2.5365 1.0240

JOB |

Energies

Energy Value Units
SCF Done: -386.703838079 Eh
Zero-point correction 0.181669 Eh
Thermal correction to Energy 0.189722 Eh
Thermal correction to Enthalpy 0.190666 Eh
Thermal correction to Gibbs Free Energy 0.149144 Eh
Sum of electronic and zero-point Energies -386.522169 Eh
Sum of electronic and thermal Energies -386.514116 Eh
Sum of electronic and thermal Enthalpies -386.513172 Eh
Sum of electronic and thermal Free Energies -386.554695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 0.2475 0.6754 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7457 -53.6813 -50.4999 0.9833 3.0645 -1.6632

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