GENERAL INFO

Title: 000228981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.361180052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6677 1.8556 -0.5338 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1455 -74.5665 -79.3033 -7.2282 3.9182 -1.8093

JOB |

Energies

Energy Value Units
SCF Done: -541.361205925 Eh
Zero-point correction 0.244727 Eh
Thermal correction to Energy 0.258247 Eh
Thermal correction to Enthalpy 0.259191 Eh
Thermal correction to Gibbs Free Energy 0.203697 Eh
Sum of electronic and zero-point Energies -541.116479 Eh
Sum of electronic and thermal Energies -541.102959 Eh
Sum of electronic and thermal Enthalpies -541.102015 Eh
Sum of electronic and thermal Free Energies -541.157509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9105 -1.4866 -0.4006 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4577 -72.2971 -79.6591 -4.3984 -3.1107 1.7989

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