GENERAL INFO

Title: 000195658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118523
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: -572.227330560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8096 0.0638 0.3106 0.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7041 -63.5610 -79.3420 12.8018 1.0897 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -572.227340704 Eh
Zero-point correction 0.203097 Eh
Thermal correction to Energy 0.215328 Eh
Thermal correction to Enthalpy 0.216272 Eh
Thermal correction to Gibbs Free Energy 0.164357 Eh
Sum of electronic and zero-point Energies -572.024244 Eh
Sum of electronic and thermal Energies -572.012013 Eh
Sum of electronic and thermal Enthalpies -572.011069 Eh
Sum of electronic and thermal Free Energies -572.062983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 0.0531 0.3000 0.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8235 -64.4230 -79.4047 13.4508 0.3425 -0.1932

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