GENERAL INFO

Title: 000232061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.682365804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 3.3162 -1.5850 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2649 -68.4057 -92.5472 -9.0855 11.4088 1.1739

JOB |

Energies

Energy Value Units
SCF Done: -686.682348195 Eh
Zero-point correction 0.232397 Eh
Thermal correction to Energy 0.248497 Eh
Thermal correction to Enthalpy 0.249441 Eh
Thermal correction to Gibbs Free Energy 0.185615 Eh
Sum of electronic and zero-point Energies -686.449951 Eh
Sum of electronic and thermal Energies -686.433851 Eh
Sum of electronic and thermal Enthalpies -686.432907 Eh
Sum of electronic and thermal Free Energies -686.496733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0577 2.8162 -1.6858 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2697 -76.4857 -91.9942 -16.7078 10.8543 3.6900

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