GENERAL INFO

Title: 000224244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.659082343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3967 1.4729 1.9282 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4484 -51.5288 -50.2846 0.2262 0.1998 -3.8692

JOB |

Energies

Energy Value Units
SCF Done: -348.659075205 Eh
Zero-point correction 0.175473 Eh
Thermal correction to Energy 0.183207 Eh
Thermal correction to Enthalpy 0.184152 Eh
Thermal correction to Gibbs Free Energy 0.143784 Eh
Sum of electronic and zero-point Energies -348.483602 Eh
Sum of electronic and thermal Energies -348.475868 Eh
Sum of electronic and thermal Enthalpies -348.474924 Eh
Sum of electronic and thermal Free Energies -348.515291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4519 1.4593 -1.9264 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4436 -51.6267 -50.2039 -0.3833 0.2729 3.9064

Report data Creative Commons License
This HTML file Creative Commons License