GENERAL INFO

Title: 000296214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.232476755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3694 4.3467 -2.4797 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5198 -79.9684 -78.4601 -11.2721 4.7808 4.9687

JOB |

Energies

Energy Value Units
SCF Done: -577.232423742 Eh
Zero-point correction 0.224724 Eh
Thermal correction to Energy 0.236817 Eh
Thermal correction to Enthalpy 0.237761 Eh
Thermal correction to Gibbs Free Energy 0.184244 Eh
Sum of electronic and zero-point Energies -577.007700 Eh
Sum of electronic and thermal Energies -576.995607 Eh
Sum of electronic and thermal Enthalpies -576.994662 Eh
Sum of electronic and thermal Free Energies -577.048180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3600 -4.6617 1.8221 5.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4604 -81.7928 -76.5131 11.6321 -3.2693 3.7347

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