GENERAL INFO

Title: 000023510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2
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: -685.416789021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 -4.4250 -1.2986 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3818 -83.0332 -90.8006 -10.1075 -2.4620 -2.8280

JOB |

Energies

Energy Value Units
SCF Done: -685.416798255 Eh
Zero-point correction 0.211560 Eh
Thermal correction to Energy 0.225671 Eh
Thermal correction to Enthalpy 0.226616 Eh
Thermal correction to Gibbs Free Energy 0.171277 Eh
Sum of electronic and zero-point Energies -685.205238 Eh
Sum of electronic and thermal Energies -685.191127 Eh
Sum of electronic and thermal Enthalpies -685.190183 Eh
Sum of electronic and thermal Free Energies -685.245521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 4.5246 0.8868 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0788 -84.4188 -90.2184 10.3737 1.3996 -3.5814

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