GENERAL INFO

Title: 000165738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103748
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: -463.096580122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1844 1.8126 0.0616 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5827 -66.3634 -61.6344 0.9228 -2.4257 1.0293

JOB |

Energies

Energy Value Units
SCF Done: -463.096578490 Eh
Zero-point correction 0.203891 Eh
Thermal correction to Energy 0.216113 Eh
Thermal correction to Enthalpy 0.217057 Eh
Thermal correction to Gibbs Free Energy 0.164531 Eh
Sum of electronic and zero-point Energies -462.892688 Eh
Sum of electronic and thermal Energies -462.880466 Eh
Sum of electronic and thermal Enthalpies -462.879521 Eh
Sum of electronic and thermal Free Energies -462.932047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1900 1.7963 -0.2232 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8205 -66.5265 -61.4204 -1.3050 -2.4546 -0.6253

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