GENERAL INFO

Title: 000007662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.775198168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9695 1.1328 -0.9899 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1513 -89.0302 -90.2717 5.2601 -4.4633 5.7504

JOB |

Energies

Energy Value Units
SCF Done: -655.775203514 Eh
Zero-point correction 0.279013 Eh
Thermal correction to Energy 0.294300 Eh
Thermal correction to Enthalpy 0.295244 Eh
Thermal correction to Gibbs Free Energy 0.233896 Eh
Sum of electronic and zero-point Energies -655.496191 Eh
Sum of electronic and thermal Energies -655.480904 Eh
Sum of electronic and thermal Enthalpies -655.479959 Eh
Sum of electronic and thermal Free Energies -655.541307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9615 1.1555 0.9711 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6429 -89.3117 -90.0813 -5.0679 -4.1205 -5.8188

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