GENERAL INFO

Title: 000297919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188793
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: -463.066590480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5823 2.0770 2.7609 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7027 -63.2970 -62.5361 9.6591 -0.6008 -2.3159

JOB |

Energies

Energy Value Units
SCF Done: -463.066635941 Eh
Zero-point correction 0.206783 Eh
Thermal correction to Energy 0.217324 Eh
Thermal correction to Enthalpy 0.218268 Eh
Thermal correction to Gibbs Free Energy 0.170642 Eh
Sum of electronic and zero-point Energies -462.859853 Eh
Sum of electronic and thermal Energies -462.849312 Eh
Sum of electronic and thermal Enthalpies -462.848368 Eh
Sum of electronic and thermal Free Energies -462.895994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5395 1.8705 2.9130 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4195 -63.1548 -63.0152 9.6744 0.1970 -2.3459

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