GENERAL INFO

Title: 000228552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135397
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: -463.080103658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 -1.2036 2.3366 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3716 -56.5279 -64.1075 -3.8793 0.5687 -2.6334

JOB |

Energies

Energy Value Units
SCF Done: -463.080099141 Eh
Zero-point correction 0.210907 Eh
Thermal correction to Energy 0.219724 Eh
Thermal correction to Enthalpy 0.220668 Eh
Thermal correction to Gibbs Free Energy 0.178096 Eh
Sum of electronic and zero-point Energies -462.869192 Eh
Sum of electronic and thermal Energies -462.860375 Eh
Sum of electronic and thermal Enthalpies -462.859431 Eh
Sum of electronic and thermal Free Energies -462.902004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3413 -1.4213 -2.2126 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2593 -56.2345 -64.5295 3.9836 0.2184 1.8752

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