GENERAL INFO

Title: 000001227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1031
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: -572.249359673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4276 -2.4493 -2.1285 6.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6660 -77.2774 -70.2457 10.7763 1.8142 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -572.249334390 Eh
Zero-point correction 0.203646 Eh
Thermal correction to Energy 0.215188 Eh
Thermal correction to Enthalpy 0.216133 Eh
Thermal correction to Gibbs Free Energy 0.164933 Eh
Sum of electronic and zero-point Energies -572.045688 Eh
Sum of electronic and thermal Energies -572.034146 Eh
Sum of electronic and thermal Enthalpies -572.033202 Eh
Sum of electronic and thermal Free Energies -572.084401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3905 1.1001 3.1180 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7520 -71.2112 -76.7906 -2.1709 10.7406 2.2811

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