GENERAL INFO

Title: 000192732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -704.796699409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8305 -7.1447 0.8406 7.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3247 -107.0528 -98.3692 -1.8582 -5.5820 -2.9833

JOB |

Energies

Energy Value Units
SCF Done: -704.796715593 Eh
Zero-point correction 0.251965 Eh
Thermal correction to Energy 0.266994 Eh
Thermal correction to Enthalpy 0.267938 Eh
Thermal correction to Gibbs Free Energy 0.208901 Eh
Sum of electronic and zero-point Energies -704.544751 Eh
Sum of electronic and thermal Energies -704.529722 Eh
Sum of electronic and thermal Enthalpies -704.528778 Eh
Sum of electronic and thermal Free Energies -704.587814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 -7.1513 0.9183 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9129 -107.6868 -98.6441 -3.5866 -4.9719 -2.5655

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