GENERAL INFO

Title: 000034872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26882
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: -655.790748983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0336 0.9947 -0.3897 1.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1109 -87.9323 -91.2894 0.6893 -1.3849 -0.5379

JOB |

Energies

Energy Value Units
SCF Done: -655.790684806 Eh
Zero-point correction 0.277699 Eh
Thermal correction to Energy 0.294143 Eh
Thermal correction to Enthalpy 0.295087 Eh
Thermal correction to Gibbs Free Energy 0.231128 Eh
Sum of electronic and zero-point Energies -655.512986 Eh
Sum of electronic and thermal Energies -655.496542 Eh
Sum of electronic and thermal Enthalpies -655.495597 Eh
Sum of electronic and thermal Free Energies -655.559557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 -1.0942 0.1911 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2783 -87.8582 -91.3089 -0.6839 1.6073 0.1337

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