GENERAL INFO

Title: 000002755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 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: -706.008771210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0041 4.5508 4.6773 7.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1404 -100.0711 -102.7273 13.6131 7.6062 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -706.008684914 Eh
Zero-point correction 0.272833 Eh
Thermal correction to Energy 0.289827 Eh
Thermal correction to Enthalpy 0.290771 Eh
Thermal correction to Gibbs Free Energy 0.226126 Eh
Sum of electronic and zero-point Energies -705.735852 Eh
Sum of electronic and thermal Energies -705.718858 Eh
Sum of electronic and thermal Enthalpies -705.717914 Eh
Sum of electronic and thermal Free Energies -705.782559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0716 -5.6482 -3.2055 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6590 -99.8139 -102.4155 -16.4153 -4.5444 -0.1835

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