GENERAL INFO

Title: 000208323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
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: -818.051023423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7425 -4.2420 0.1392 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4352 -113.1324 -97.0742 1.4653 -0.0296 0.5721

JOB |

Energies

Energy Value Units
SCF Done: -818.051006111 Eh
Zero-point correction 0.261182 Eh
Thermal correction to Energy 0.278417 Eh
Thermal correction to Enthalpy 0.279361 Eh
Thermal correction to Gibbs Free Energy 0.214181 Eh
Sum of electronic and zero-point Energies -817.789824 Eh
Sum of electronic and thermal Energies -817.772589 Eh
Sum of electronic and thermal Enthalpies -817.771645 Eh
Sum of electronic and thermal Free Energies -817.836825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6096 -4.3275 0.0221 5.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8864 -113.7253 -97.0566 2.0354 -0.0719 0.1911

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