GENERAL INFO

Title: 000095559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60841
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: -384.552454449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 2.5164 1.4260 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3163 -47.0564 -45.9780 3.9196 3.5142 -0.4112

JOB |

Energies

Energy Value Units
SCF Done: -384.552446933 Eh
Zero-point correction 0.150959 Eh
Thermal correction to Energy 0.159092 Eh
Thermal correction to Enthalpy 0.160037 Eh
Thermal correction to Gibbs Free Energy 0.118252 Eh
Sum of electronic and zero-point Energies -384.401488 Eh
Sum of electronic and thermal Energies -384.393354 Eh
Sum of electronic and thermal Enthalpies -384.392410 Eh
Sum of electronic and thermal Free Energies -384.434194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9890 2.5540 1.4248 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7961 -47.3667 -46.1499 3.9076 3.5264 -0.6029

Report data Creative Commons License
This HTML file Creative Commons License