GENERAL INFO

Title: 000020307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14949
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: -347.460244736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9525 0.4259 0.7801 6.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2772 -50.3321 -44.8488 -0.7156 -2.9014 2.0839

JOB |

Energies

Energy Value Units
SCF Done: -347.460233796 Eh
Zero-point correction 0.148657 Eh
Thermal correction to Energy 0.158010 Eh
Thermal correction to Enthalpy 0.158954 Eh
Thermal correction to Gibbs Free Energy 0.113847 Eh
Sum of electronic and zero-point Energies -347.311577 Eh
Sum of electronic and thermal Energies -347.302224 Eh
Sum of electronic and thermal Enthalpies -347.301280 Eh
Sum of electronic and thermal Free Energies -347.346387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9346 0.7587 -0.6527 6.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3017 -44.6414 -50.5816 -2.8881 1.4049 -1.7357

Report data Creative Commons License
This HTML file Creative Commons License