GENERAL INFO

Title: 000058715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -912.484572454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6017 0.6142 0.4014 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1318 -118.7619 -119.7472 7.4360 6.9340 0.7984

JOB |

Energies

Energy Value Units
SCF Done: -912.484548084 Eh
Zero-point correction 0.303761 Eh
Thermal correction to Energy 0.323604 Eh
Thermal correction to Enthalpy 0.324548 Eh
Thermal correction to Gibbs Free Energy 0.251297 Eh
Sum of electronic and zero-point Energies -912.180787 Eh
Sum of electronic and thermal Energies -912.160944 Eh
Sum of electronic and thermal Enthalpies -912.160000 Eh
Sum of electronic and thermal Free Energies -912.233251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6139 -0.6202 0.3009 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1142 -118.8290 -120.0077 7.4430 -5.5481 -0.4851

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