GENERAL INFO

Title: 000063197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -952.763053432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1849 -6.7095 1.4770 7.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0006 -130.4913 -126.9221 14.4952 -4.6522 11.4409

JOB |

Energies

Energy Value Units
SCF Done: -952.762976211 Eh
Zero-point correction 0.343135 Eh
Thermal correction to Energy 0.363337 Eh
Thermal correction to Enthalpy 0.364282 Eh
Thermal correction to Gibbs Free Energy 0.291194 Eh
Sum of electronic and zero-point Energies -952.419842 Eh
Sum of electronic and thermal Energies -952.399639 Eh
Sum of electronic and thermal Enthalpies -952.398695 Eh
Sum of electronic and thermal Free Energies -952.471782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6084 -6.0153 -1.6639 7.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8181 -123.3218 -127.4903 -16.2881 -7.8477 -9.8175

Report data Creative Commons License
This HTML file Creative Commons License