GENERAL INFO

Title: 000243974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.822715536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 -1.1931 -1.3797 1.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3498 -56.3052 -56.2941 -0.2237 -2.0172 -4.1560

JOB |

Energies

Energy Value Units
SCF Done: -423.822710635 Eh
Zero-point correction 0.176260 Eh
Thermal correction to Energy 0.186013 Eh
Thermal correction to Enthalpy 0.186957 Eh
Thermal correction to Gibbs Free Energy 0.140854 Eh
Sum of electronic and zero-point Energies -423.646451 Eh
Sum of electronic and thermal Energies -423.636698 Eh
Sum of electronic and thermal Enthalpies -423.635754 Eh
Sum of electronic and thermal Free Energies -423.681856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6085 1.1946 -1.3458 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6549 -56.4179 -55.8826 -0.4260 2.4610 4.1891

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