GENERAL INFO

Title: 000069491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41678
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: -463.063501069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0004 0.0108 0.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5155 -63.4519 -59.2188 -26.0954 -0.4828 -0.1326

JOB |

Energies

Energy Value Units
SCF Done: -463.063509972 Eh
Zero-point correction 0.202620 Eh
Thermal correction to Energy 0.215093 Eh
Thermal correction to Enthalpy 0.216037 Eh
Thermal correction to Gibbs Free Energy 0.161413 Eh
Sum of electronic and zero-point Energies -462.860890 Eh
Sum of electronic and thermal Energies -462.848417 Eh
Sum of electronic and thermal Enthalpies -462.847473 Eh
Sum of electronic and thermal Free Energies -462.902097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0002 0.0108 0.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0717 -63.8991 -59.2159 -26.2577 0.0242 0.0016

Report data Creative Commons License
This HTML file Creative Commons License