GENERAL INFO

Title: 000287964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184527
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: -423.797458567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 0.2637 -0.6612 0.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5081 -54.0175 -58.1364 5.1376 1.3932 -2.1486

JOB |

Energies

Energy Value Units
SCF Done: -423.797470940 Eh
Zero-point correction 0.178385 Eh
Thermal correction to Energy 0.187813 Eh
Thermal correction to Enthalpy 0.188758 Eh
Thermal correction to Gibbs Free Energy 0.144227 Eh
Sum of electronic and zero-point Energies -423.619086 Eh
Sum of electronic and thermal Energies -423.609658 Eh
Sum of electronic and thermal Enthalpies -423.608713 Eh
Sum of electronic and thermal Free Energies -423.653244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2019 -0.1883 0.6984 0.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2044 -55.0095 -57.1227 -5.2342 -1.0307 -2.3822

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