GENERAL INFO

Title: 000073850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43054
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: -463.093145809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 -1.2081 0.0743 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2618 -65.8258 -61.6550 -4.4586 -2.5817 -0.0657

JOB |

Energies

Energy Value Units
SCF Done: -463.093149837 Eh
Zero-point correction 0.204396 Eh
Thermal correction to Energy 0.216607 Eh
Thermal correction to Enthalpy 0.217551 Eh
Thermal correction to Gibbs Free Energy 0.164256 Eh
Sum of electronic and zero-point Energies -462.888754 Eh
Sum of electronic and thermal Energies -462.876543 Eh
Sum of electronic and thermal Enthalpies -462.875598 Eh
Sum of electronic and thermal Free Energies -462.928894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 -1.2132 0.0153 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -65.8467 -61.6814 -4.4974 -2.7980 -0.2803

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