GENERAL INFO

Title: 000255282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.091393322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 0.1432 0.1860 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2926 -59.6378 -58.4876 0.3577 -4.6116 -0.5197

JOB |

Energies

Energy Value Units
SCF Done: -463.091513511 Eh
Zero-point correction 0.209003 Eh
Thermal correction to Energy 0.219048 Eh
Thermal correction to Enthalpy 0.219993 Eh
Thermal correction to Gibbs Free Energy 0.173382 Eh
Sum of electronic and zero-point Energies -462.882511 Eh
Sum of electronic and thermal Energies -462.872465 Eh
Sum of electronic and thermal Enthalpies -462.871521 Eh
Sum of electronic and thermal Free Energies -462.918131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3429 -0.4674 -0.1901 2.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1340 -59.8759 -58.4779 1.3562 4.5875 -1.0645

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