GENERAL INFO

Title: 000162533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -578.431947506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1440 0.5361 0.2057 0.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0533 -72.7829 -80.2791 -1.3140 -4.8610 -1.8200

JOB |

Energies

Energy Value Units
SCF Done: -578.431928135 Eh
Zero-point correction 0.244303 Eh
Thermal correction to Energy 0.258830 Eh
Thermal correction to Enthalpy 0.259774 Eh
Thermal correction to Gibbs Free Energy 0.200885 Eh
Sum of electronic and zero-point Energies -578.187625 Eh
Sum of electronic and thermal Energies -578.173098 Eh
Sum of electronic and thermal Enthalpies -578.172154 Eh
Sum of electronic and thermal Free Energies -578.231043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 0.5248 0.2350 0.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8296 -72.5685 -80.7875 -0.9197 -4.5752 -1.2671

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