GENERAL INFO

Title: 000027809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18284
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: -424.809364332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9058 0.5672 -0.0735 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2621 -54.5046 -61.0007 2.1850 -2.6532 0.6584

JOB |

Energies

Energy Value Units
SCF Done: -424.809354936 Eh
Zero-point correction 0.184785 Eh
Thermal correction to Energy 0.195360 Eh
Thermal correction to Enthalpy 0.196304 Eh
Thermal correction to Gibbs Free Energy 0.148392 Eh
Sum of electronic and zero-point Energies -424.624570 Eh
Sum of electronic and thermal Energies -424.613995 Eh
Sum of electronic and thermal Enthalpies -424.613051 Eh
Sum of electronic and thermal Free Energies -424.660963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9234 -0.5088 -0.0226 1.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2162 -54.4877 -60.8332 1.9997 2.4862 -1.1342

Report data Creative Commons License
This HTML file Creative Commons License