GENERAL INFO

Title: 000004413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1156.97159135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9010 -1.5079 1.1134 6.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2316 -138.7165 -160.1079 39.5754 16.2702 -0.6059

JOB |

Energies

Energy Value Units
SCF Done: -1156.97155300 Eh
Zero-point correction 0.329385 Eh
Thermal correction to Energy 0.352901 Eh
Thermal correction to Enthalpy 0.353846 Eh
Thermal correction to Gibbs Free Energy 0.273206 Eh
Sum of electronic and zero-point Energies -1156.642168 Eh
Sum of electronic and thermal Energies -1156.618652 Eh
Sum of electronic and thermal Enthalpies -1156.617707 Eh
Sum of electronic and thermal Free Energies -1156.698347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8757 -1.9133 -0.3684 6.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8800 -142.1556 -158.5678 -28.8102 27.4845 -6.0963

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