GENERAL INFO

Title: 000018554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.227876299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 -0.7936 0.1753 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6707 -39.9457 -44.5635 -1.7967 -1.4218 -0.3327

JOB |

Energies

Energy Value Units
SCF Done: -308.227882001 Eh
Zero-point correction 0.123818 Eh
Thermal correction to Energy 0.130575 Eh
Thermal correction to Enthalpy 0.131519 Eh
Thermal correction to Gibbs Free Energy 0.092734 Eh
Sum of electronic and zero-point Energies -308.104064 Eh
Sum of electronic and thermal Energies -308.097307 Eh
Sum of electronic and thermal Enthalpies -308.096363 Eh
Sum of electronic and thermal Free Energies -308.135148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 0.7976 0.1413 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6703 -39.9439 -44.5617 -1.5995 1.5670 0.1543

Report data Creative Commons License
This HTML file Creative Commons License