GENERAL INFO

Title: 000292576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.419790946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3492 -2.7528 -0.0005 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0645 -87.9229 -89.5613 -0.0564 -0.0100 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -685.419790037 Eh
Zero-point correction 0.211608 Eh
Thermal correction to Energy 0.225135 Eh
Thermal correction to Enthalpy 0.226079 Eh
Thermal correction to Gibbs Free Energy 0.170476 Eh
Sum of electronic and zero-point Energies -685.208182 Eh
Sum of electronic and thermal Energies -685.194655 Eh
Sum of electronic and thermal Enthalpies -685.193711 Eh
Sum of electronic and thermal Free Energies -685.249314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4711 -2.5971 0.0001 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0840 -87.9689 -89.5614 -1.0400 0.0005 0.0011

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