GENERAL INFO

Title: 000007352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4495
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: -463.085975936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9313 1.9733 0.5053 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0590 -65.5418 -62.1166 4.8219 0.1952 -0.5835

JOB |

Energies

Energy Value Units
SCF Done: -463.085973534 Eh
Zero-point correction 0.203416 Eh
Thermal correction to Energy 0.215766 Eh
Thermal correction to Enthalpy 0.216710 Eh
Thermal correction to Gibbs Free Energy 0.164211 Eh
Sum of electronic and zero-point Energies -462.882557 Eh
Sum of electronic and thermal Energies -462.870208 Eh
Sum of electronic and thermal Enthalpies -462.869264 Eh
Sum of electronic and thermal Free Energies -462.921762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 1.9926 -0.5030 2.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0657 -65.9076 -62.1079 -4.8275 0.1741 0.6072

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