GENERAL INFO

Title: 000089732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57852
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: -463.108370438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -1.2585 1.0379 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2774 -63.5574 -61.0839 3.7790 -3.0197 2.6216

JOB |

Energies

Energy Value Units
SCF Done: -463.108361452 Eh
Zero-point correction 0.206826 Eh
Thermal correction to Energy 0.216335 Eh
Thermal correction to Enthalpy 0.217279 Eh
Thermal correction to Gibbs Free Energy 0.171131 Eh
Sum of electronic and zero-point Energies -462.901535 Eh
Sum of electronic and thermal Energies -462.892027 Eh
Sum of electronic and thermal Enthalpies -462.891082 Eh
Sum of electronic and thermal Free Energies -462.937230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 -1.3064 0.9921 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1275 -63.8064 -60.9003 3.6677 -2.8992 2.5634

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