GENERAL INFO

Title: 000063567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1026.73135771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3256 -3.4582 0.2938 4.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0192 -118.4168 -138.5846 18.7908 0.9854 -0.1488

JOB |

Energies

Energy Value Units
SCF Done: -1026.73134201 Eh
Zero-point correction 0.325500 Eh
Thermal correction to Energy 0.345888 Eh
Thermal correction to Enthalpy 0.346833 Eh
Thermal correction to Gibbs Free Energy 0.274506 Eh
Sum of electronic and zero-point Energies -1026.405842 Eh
Sum of electronic and thermal Energies -1026.385454 Eh
Sum of electronic and thermal Enthalpies -1026.384509 Eh
Sum of electronic and thermal Free Energies -1026.456836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 3.4092 0.3440 4.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9236 -118.1396 -138.5551 18.2456 -1.1956 -0.0943

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