GENERAL INFO

Title: 000105516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86734
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: -655.774736003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -0.8133 -1.1938 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2184 -84.3175 -92.6458 6.9913 8.3918 -2.4649

JOB |

Energies

Energy Value Units
SCF Done: -655.774750523 Eh
Zero-point correction 0.278142 Eh
Thermal correction to Energy 0.294167 Eh
Thermal correction to Enthalpy 0.295112 Eh
Thermal correction to Gibbs Free Energy 0.232489 Eh
Sum of electronic and zero-point Energies -655.496608 Eh
Sum of electronic and thermal Energies -655.480583 Eh
Sum of electronic and thermal Enthalpies -655.479639 Eh
Sum of electronic and thermal Free Energies -655.542262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0339 -0.8713 1.1885 1.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2544 -84.9200 -92.7047 -7.2112 7.9584 2.9828

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