GENERAL INFO

Title: 000079550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109359
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: -463.106644884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 -1.2310 -0.9252 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3453 -63.8925 -61.9809 -1.5741 -0.6413 -2.7122

JOB |

Energies

Energy Value Units
SCF Done: -463.106657175 Eh
Zero-point correction 0.207641 Eh
Thermal correction to Energy 0.218701 Eh
Thermal correction to Enthalpy 0.219646 Eh
Thermal correction to Gibbs Free Energy 0.168595 Eh
Sum of electronic and zero-point Energies -462.899016 Eh
Sum of electronic and thermal Energies -462.887956 Eh
Sum of electronic and thermal Enthalpies -462.887012 Eh
Sum of electronic and thermal Free Energies -462.938062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 0.3474 -1.5000 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3875 -60.1863 -65.8529 -0.3231 -1.5303 1.0028

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