GENERAL INFO

Title: 000257066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O2
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: -915.028903816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2887 5.9110 0.9648 6.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8603 -114.4611 -118.6783 -0.6477 -3.2372 -6.6911

JOB |

Energies

Energy Value Units
SCF Done: -915.028839068 Eh
Zero-point correction 0.353132 Eh
Thermal correction to Energy 0.374451 Eh
Thermal correction to Enthalpy 0.375395 Eh
Thermal correction to Gibbs Free Energy 0.302046 Eh
Sum of electronic and zero-point Energies -914.675707 Eh
Sum of electronic and thermal Energies -914.654388 Eh
Sum of electronic and thermal Enthalpies -914.653444 Eh
Sum of electronic and thermal Free Energies -914.726793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7685 6.0648 -1.4966 6.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1808 -113.0182 -119.9308 -0.7296 -2.4910 6.6429

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