GENERAL INFO

Title: 000040898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.453052200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2893 0.8957 1.3767 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3490 -45.4576 -45.2814 -1.2698 -4.2446 1.9693

JOB |

Energies

Energy Value Units
SCF Done: -347.453040805 Eh
Zero-point correction 0.153335 Eh
Thermal correction to Energy 0.160042 Eh
Thermal correction to Enthalpy 0.160987 Eh
Thermal correction to Gibbs Free Energy 0.123058 Eh
Sum of electronic and zero-point Energies -347.299706 Eh
Sum of electronic and thermal Energies -347.292998 Eh
Sum of electronic and thermal Enthalpies -347.292054 Eh
Sum of electronic and thermal Free Energies -347.329983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 -1.0474 1.3730 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9071 -45.8970 -45.3639 -1.9785 4.4341 -1.3946

Report data Creative Commons License
This HTML file Creative Commons License