GENERAL INFO

Title: 000018868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1
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: -572.217223757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -5.7742 -1.2222 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7057 -79.4240 -79.3248 -7.5456 -0.7550 -2.9832

JOB |

Energies

Energy Value Units
SCF Done: -572.217212863 Eh
Zero-point correction 0.200017 Eh
Thermal correction to Energy 0.212844 Eh
Thermal correction to Enthalpy 0.213788 Eh
Thermal correction to Gibbs Free Energy 0.159829 Eh
Sum of electronic and zero-point Energies -572.017196 Eh
Sum of electronic and thermal Energies -572.004369 Eh
Sum of electronic and thermal Enthalpies -572.003425 Eh
Sum of electronic and thermal Free Energies -572.057384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 5.7808 1.1647 5.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3331 -80.1826 -79.4233 5.9919 -0.0401 -3.5120

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