GENERAL INFO

Title: 000143606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77828
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: -347.473574432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 -0.6821 -0.3070 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4488 -48.0252 -48.1759 3.0631 -1.6072 -0.9411

JOB |

Energies

Energy Value Units
SCF Done: -347.473573090 Eh
Zero-point correction 0.154983 Eh
Thermal correction to Energy 0.161239 Eh
Thermal correction to Enthalpy 0.162184 Eh
Thermal correction to Gibbs Free Energy 0.124967 Eh
Sum of electronic and zero-point Energies -347.318590 Eh
Sum of electronic and thermal Energies -347.312334 Eh
Sum of electronic and thermal Enthalpies -347.311390 Eh
Sum of electronic and thermal Free Energies -347.348606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6252 0.6470 0.3165 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6878 -47.8551 -48.2328 -3.1174 1.5023 -0.9435

Report data Creative Commons License
This HTML file Creative Commons License