GENERAL INFO

Title: 000230996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140431
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: -577.223491057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9422 -1.3788 1.3386 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7232 -72.9983 -76.5377 6.8657 -1.7903 -4.8015

JOB |

Energies

Energy Value Units
SCF Done: -577.223510495 Eh
Zero-point correction 0.222435 Eh
Thermal correction to Energy 0.235854 Eh
Thermal correction to Enthalpy 0.236798 Eh
Thermal correction to Gibbs Free Energy 0.181948 Eh
Sum of electronic and zero-point Energies -577.001075 Eh
Sum of electronic and thermal Energies -576.987656 Eh
Sum of electronic and thermal Enthalpies -576.986712 Eh
Sum of electronic and thermal Free Energies -577.041563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0240 -1.7869 0.1018 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7338 -70.8219 -79.4736 -6.4725 3.6406 -1.8029

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