GENERAL INFO

Title: 000061312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44904
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: -463.081482362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 0.7797 -1.5202 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1035 -61.6427 -65.0518 -0.9408 -0.7691 2.3728

JOB |

Energies

Energy Value Units
SCF Done: -463.081476206 Eh
Zero-point correction 0.203448 Eh
Thermal correction to Energy 0.216045 Eh
Thermal correction to Enthalpy 0.216989 Eh
Thermal correction to Gibbs Free Energy 0.162158 Eh
Sum of electronic and zero-point Energies -462.878028 Eh
Sum of electronic and thermal Energies -462.865431 Eh
Sum of electronic and thermal Enthalpies -462.864487 Eh
Sum of electronic and thermal Free Energies -462.919318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6133 1.2028 -1.2299 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2967 -62.8443 -63.4218 -1.4692 -0.7294 2.7804

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