GENERAL INFO

Title: 000004848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1159.30434555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0442 0.9204 1.2656 3.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2303 -138.4389 -157.3816 12.7298 -0.0289 16.4826

JOB |

Energies

Energy Value Units
SCF Done: -1159.30432538 Eh
Zero-point correction 0.375695 Eh
Thermal correction to Energy 0.398133 Eh
Thermal correction to Enthalpy 0.399078 Eh
Thermal correction to Gibbs Free Energy 0.322321 Eh
Sum of electronic and zero-point Energies -1158.928631 Eh
Sum of electronic and thermal Energies -1158.906192 Eh
Sum of electronic and thermal Enthalpies -1158.905248 Eh
Sum of electronic and thermal Free Energies -1158.982005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0243 1.1182 -1.1456 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6344 -140.9673 -156.3361 -11.0559 2.4037 -17.4925

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