GENERAL INFO

Title: 000025644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 4
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: -767.964208940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1188 -101.5540 -96.4620 -24.6832 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -767.964208607 Eh
Zero-point correction 0.278644 Eh
Thermal correction to Energy 0.297503 Eh
Thermal correction to Enthalpy 0.298447 Eh
Thermal correction to Gibbs Free Energy 0.227037 Eh
Sum of electronic and zero-point Energies -767.685565 Eh
Sum of electronic and thermal Energies -767.666706 Eh
Sum of electronic and thermal Enthalpies -767.665761 Eh
Sum of electronic and thermal Free Energies -767.737172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0062 -101.6667 -96.4621 -24.6545 0.0003 0.0002

Report data Creative Commons License
This HTML file Creative Commons License