GENERAL INFO

Title: 000140015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.576065464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3957 -2.2384 -1.2674 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0239 -50.2414 -46.9087 -3.5354 -2.6260 0.4648

JOB |

Energies

Energy Value Units
SCF Done: -384.576064252 Eh
Zero-point correction 0.150054 Eh
Thermal correction to Energy 0.158724 Eh
Thermal correction to Enthalpy 0.159668 Eh
Thermal correction to Gibbs Free Energy 0.116031 Eh
Sum of electronic and zero-point Energies -384.426010 Eh
Sum of electronic and thermal Energies -384.417340 Eh
Sum of electronic and thermal Enthalpies -384.416396 Eh
Sum of electronic and thermal Free Energies -384.460033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3349 2.4088 1.1598 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8152 -50.4957 -46.9342 4.2664 2.5370 0.5763

Report data Creative Commons License
This HTML file Creative Commons License