GENERAL INFO

Title: 000041519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27346
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: -655.792960829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6514 -0.0143 1.1870 1.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2102 -83.0814 -96.8599 -0.0749 5.4417 0.0890

JOB |

Energies

Energy Value Units
SCF Done: -655.792959611 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.294236 Eh
Thermal correction to Enthalpy 0.295180 Eh
Thermal correction to Gibbs Free Energy 0.231707 Eh
Sum of electronic and zero-point Energies -655.515412 Eh
Sum of electronic and thermal Energies -655.498724 Eh
Sum of electronic and thermal Enthalpies -655.497780 Eh
Sum of electronic and thermal Free Energies -655.561253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 -0.0144 1.1884 1.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0969 -83.0818 -96.9278 -0.0768 5.3491 0.0854

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