GENERAL INFO

Title: 000002099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -951.617798789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1023 6.8716 -3.2159 8.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7600 -120.8786 -128.6306 -1.3757 -0.6504 -1.2477

JOB |

Energies

Energy Value Units
SCF Done: -951.617744679 Eh
Zero-point correction 0.322220 Eh
Thermal correction to Energy 0.341696 Eh
Thermal correction to Enthalpy 0.342641 Eh
Thermal correction to Gibbs Free Energy 0.272525 Eh
Sum of electronic and zero-point Energies -951.295525 Eh
Sum of electronic and thermal Energies -951.276048 Eh
Sum of electronic and thermal Enthalpies -951.275104 Eh
Sum of electronic and thermal Free Energies -951.345220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5785 7.2813 0.6384 8.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4297 -123.1861 -128.5441 4.8308 -0.5813 -1.7230

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