GENERAL INFO

Title: 000076354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.088954408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8820 -1.3491 1.8720 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2704 -63.4752 -68.3313 0.1436 2.2125 -8.0426

JOB |

Energies

Energy Value Units
SCF Done: -463.088930869 Eh
Zero-point correction 0.203240 Eh
Thermal correction to Energy 0.215485 Eh
Thermal correction to Enthalpy 0.216429 Eh
Thermal correction to Gibbs Free Energy 0.164165 Eh
Sum of electronic and zero-point Energies -462.885691 Eh
Sum of electronic and thermal Energies -462.873446 Eh
Sum of electronic and thermal Enthalpies -462.872501 Eh
Sum of electronic and thermal Free Energies -462.924766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 -0.8345 -2.1609 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7868 -73.3605 -59.1274 -3.6476 -1.1187 1.6779

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