GENERAL INFO

Title: 000069953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49512
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: -463.083410217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2500 -1.3885 0.0441 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4099 -67.0144 -58.3725 -3.6489 0.0816 -1.0049

JOB |

Energies

Energy Value Units
SCF Done: -463.083451307 Eh
Zero-point correction 0.203654 Eh
Thermal correction to Energy 0.216034 Eh
Thermal correction to Enthalpy 0.216979 Eh
Thermal correction to Gibbs Free Energy 0.163808 Eh
Sum of electronic and zero-point Energies -462.879798 Eh
Sum of electronic and thermal Energies -462.867417 Eh
Sum of electronic and thermal Enthalpies -462.866473 Eh
Sum of electronic and thermal Free Energies -462.919644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1899 0.2843 -1.3696 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1299 -58.1930 -67.7685 -0.8290 2.9763 0.4427

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