GENERAL INFO

Title: 000098105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.075321029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9691 -0.3156 -1.1516 1.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7291 -69.0671 -69.8603 -1.4847 -2.5754 1.3570

JOB |

Energies

Energy Value Units
SCF Done: -502.075315298 Eh
Zero-point correction 0.218666 Eh
Thermal correction to Energy 0.230229 Eh
Thermal correction to Enthalpy 0.231174 Eh
Thermal correction to Gibbs Free Energy 0.181118 Eh
Sum of electronic and zero-point Energies -501.856649 Eh
Sum of electronic and thermal Energies -501.845086 Eh
Sum of electronic and thermal Enthalpies -501.844142 Eh
Sum of electronic and thermal Free Energies -501.894197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 1.1634 -0.0469 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7044 -69.2424 -69.5614 2.5977 -0.7747 -1.5741

Report data Creative Commons License
This HTML file Creative Commons License