GENERAL INFO

Title: 000267090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O2
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: -912.604578449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6048 0.9575 -0.1121 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4996 -120.6438 -115.6690 -2.5051 -1.4020 1.6055

JOB |

Energies

Energy Value Units
SCF Done: -912.604571890 Eh
Zero-point correction 0.308131 Eh
Thermal correction to Energy 0.327235 Eh
Thermal correction to Enthalpy 0.328180 Eh
Thermal correction to Gibbs Free Energy 0.260319 Eh
Sum of electronic and zero-point Energies -912.296441 Eh
Sum of electronic and thermal Energies -912.277336 Eh
Sum of electronic and thermal Enthalpies -912.276392 Eh
Sum of electronic and thermal Free Energies -912.344253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6037 0.9660 -0.0745 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5029 -120.7510 -115.5837 -2.3686 -1.3915 1.4865

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