GENERAL INFO

Title: 000238496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145459
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: -463.092658024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -1.4803 -0.2039 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4507 -57.7271 -72.8828 -1.2223 5.8698 1.8976

JOB |

Energies

Energy Value Units
SCF Done: -463.092643720 Eh
Zero-point correction 0.203062 Eh
Thermal correction to Energy 0.215682 Eh
Thermal correction to Enthalpy 0.216626 Eh
Thermal correction to Gibbs Free Energy 0.162960 Eh
Sum of electronic and zero-point Energies -462.889581 Eh
Sum of electronic and thermal Energies -462.876962 Eh
Sum of electronic and thermal Enthalpies -462.876018 Eh
Sum of electronic and thermal Free Energies -462.929684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 -0.9186 -1.1581 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7306 -67.5981 -62.9208 -5.5539 5.1121 6.2568

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