GENERAL INFO

Title: 000198093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
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: -541.369223207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 2.6887 -1.2357 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7705 -81.3829 -80.5115 -4.9232 2.7479 -0.4336

JOB |

Energies

Energy Value Units
SCF Done: -541.369228577 Eh
Zero-point correction 0.245037 Eh
Thermal correction to Energy 0.259163 Eh
Thermal correction to Enthalpy 0.260107 Eh
Thermal correction to Gibbs Free Energy 0.203439 Eh
Sum of electronic and zero-point Energies -541.124191 Eh
Sum of electronic and thermal Energies -541.110066 Eh
Sum of electronic and thermal Enthalpies -541.109122 Eh
Sum of electronic and thermal Free Energies -541.165790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 -2.9290 0.1888 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6145 -80.3431 -81.0566 5.4436 0.2450 0.6067

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