GENERAL INFO

Title: 000008432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.276477661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 0.4690 1.6312 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9722 -74.1723 -77.1792 2.4705 3.5417 -2.2670

JOB |

Energies

Energy Value Units
SCF Done: -577.276482502 Eh
Zero-point correction 0.222739 Eh
Thermal correction to Energy 0.236161 Eh
Thermal correction to Enthalpy 0.237105 Eh
Thermal correction to Gibbs Free Energy 0.180518 Eh
Sum of electronic and zero-point Energies -577.053744 Eh
Sum of electronic and thermal Energies -577.040322 Eh
Sum of electronic and thermal Enthalpies -577.039378 Eh
Sum of electronic and thermal Free Energies -577.095965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5479 0.9058 1.3756 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7588 -75.4808 -75.0618 3.7365 3.0474 -2.2784

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