GENERAL INFO

Title: 000144128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77445
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: -463.005538035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 3.4774 3.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8337 -55.9142 -68.1719 1.0596 0.0002 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -463.005587466 Eh
Zero-point correction 0.209930 Eh
Thermal correction to Energy 0.218692 Eh
Thermal correction to Enthalpy 0.219636 Eh
Thermal correction to Gibbs Free Energy 0.177184 Eh
Sum of electronic and zero-point Energies -462.795657 Eh
Sum of electronic and thermal Energies -462.786896 Eh
Sum of electronic and thermal Enthalpies -462.785952 Eh
Sum of electronic and thermal Free Energies -462.828404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 -3.4772 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3299 -56.4175 -68.3766 -1.5297 -0.0005 0.0015

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