GENERAL INFO

Title: 000094560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.808983039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9681 -0.2622 0.0025 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3168 -54.8073 -60.7485 2.9321 -2.4245 0.1738

JOB |

Energies

Energy Value Units
SCF Done: -424.809011244 Eh
Zero-point correction 0.184709 Eh
Thermal correction to Energy 0.195339 Eh
Thermal correction to Enthalpy 0.196283 Eh
Thermal correction to Gibbs Free Energy 0.147895 Eh
Sum of electronic and zero-point Energies -424.624302 Eh
Sum of electronic and thermal Energies -424.613673 Eh
Sum of electronic and thermal Enthalpies -424.612728 Eh
Sum of electronic and thermal Free Energies -424.661116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 -0.1535 0.0383 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7984 -55.1499 -60.6900 3.2828 -2.5038 0.0230

Report data Creative Commons License
This HTML file Creative Commons License