GENERAL INFO

Title: 000237746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.213554394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3843 -1.0994 1.1434 1.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3138 -72.8983 -79.9280 13.5599 -1.4752 0.2287

JOB |

Energies

Energy Value Units
SCF Done: -572.213575834 Eh
Zero-point correction 0.202913 Eh
Thermal correction to Energy 0.214808 Eh
Thermal correction to Enthalpy 0.215752 Eh
Thermal correction to Gibbs Free Energy 0.164377 Eh
Sum of electronic and zero-point Energies -572.010663 Eh
Sum of electronic and thermal Energies -571.998768 Eh
Sum of electronic and thermal Enthalpies -571.997824 Eh
Sum of electronic and thermal Free Energies -572.049199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 1.0769 1.1712 1.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7522 -73.4418 -79.8531 13.1713 1.8726 -0.0092

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