GENERAL INFO

Title: 000266417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N6O2
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: -1212.15248648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4380 4.4304 3.0429 7.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4494 -147.9253 -147.8872 11.5783 20.9728 2.6835

JOB |

Energies

Energy Value Units
SCF Done: -1212.15242191 Eh
Zero-point correction 0.346061 Eh
Thermal correction to Energy 0.369944 Eh
Thermal correction to Enthalpy 0.370888 Eh
Thermal correction to Gibbs Free Energy 0.289121 Eh
Sum of electronic and zero-point Energies -1211.806361 Eh
Sum of electronic and thermal Energies -1211.782478 Eh
Sum of electronic and thermal Enthalpies -1211.781534 Eh
Sum of electronic and thermal Free Energies -1211.863301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4897 -3.5458 1.9446 7.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2957 -141.7043 -147.9699 2.7203 -15.7173 -7.1158

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