GENERAL INFO

Title: 000074174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42567
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: -463.090628349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1881 1.8627 0.0525 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5884 -65.8495 -61.4451 0.0957 -0.9216 -0.3061

JOB |

Energies

Energy Value Units
SCF Done: -463.090625727 Eh
Zero-point correction 0.203642 Eh
Thermal correction to Energy 0.216303 Eh
Thermal correction to Enthalpy 0.217247 Eh
Thermal correction to Gibbs Free Energy 0.163515 Eh
Sum of electronic and zero-point Energies -462.886984 Eh
Sum of electronic and thermal Energies -462.874323 Eh
Sum of electronic and thermal Enthalpies -462.873378 Eh
Sum of electronic and thermal Free Energies -462.927111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 1.8604 0.1559 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6269 -66.0423 -61.4551 0.5709 -1.0899 -0.5300

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