GENERAL INFO

Title: 000249291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.217600297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 2.5655 -2.5938 3.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3873 -81.5956 -87.6326 0.5555 3.3435 2.3006

JOB |

Energies

Energy Value Units
SCF Done: -578.217599863 Eh
Zero-point correction 0.232619 Eh
Thermal correction to Energy 0.244753 Eh
Thermal correction to Enthalpy 0.245697 Eh
Thermal correction to Gibbs Free Energy 0.193553 Eh
Sum of electronic and zero-point Energies -577.984981 Eh
Sum of electronic and thermal Energies -577.972847 Eh
Sum of electronic and thermal Enthalpies -577.971903 Eh
Sum of electronic and thermal Free Energies -578.024047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5260 -3.6929 -0.1885 3.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0159 -86.8936 -82.7684 -0.7506 -1.5544 -2.7591

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