GENERAL INFO

Title: 000213500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -647.516512403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5427 1.5663 -0.6178 4.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4336 -82.3444 -73.6889 -1.1216 1.2101 -3.3306

JOB |

Energies

Energy Value Units
SCF Done: -647.516500614 Eh
Zero-point correction 0.205004 Eh
Thermal correction to Energy 0.217202 Eh
Thermal correction to Enthalpy 0.218146 Eh
Thermal correction to Gibbs Free Energy 0.164583 Eh
Sum of electronic and zero-point Energies -647.311497 Eh
Sum of electronic and thermal Energies -647.299299 Eh
Sum of electronic and thermal Enthalpies -647.298355 Eh
Sum of electronic and thermal Free Energies -647.351918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4257 -1.7120 0.3658 4.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6489 -75.6312 -80.3583 -1.5953 -0.1143 4.9821

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