GENERAL INFO

Title: 000294090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O2
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: -990.987864032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -0.4173 0.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7090 -132.2618 -131.3496 4.5962 0.0009 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -990.987855013 Eh
Zero-point correction 0.361768 Eh
Thermal correction to Energy 0.383839 Eh
Thermal correction to Enthalpy 0.384783 Eh
Thermal correction to Gibbs Free Energy 0.306692 Eh
Sum of electronic and zero-point Energies -990.626087 Eh
Sum of electronic and thermal Energies -990.604016 Eh
Sum of electronic and thermal Enthalpies -990.603072 Eh
Sum of electronic and thermal Free Energies -990.681163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 -0.4173 0.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6527 -132.3184 -131.4725 4.4615 0.0013 0.0010

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