GENERAL INFO

Title: 000039965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -837.686047610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8305 3.4013 -1.7888 6.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7261 -120.1568 -108.7941 -7.4619 3.2161 6.8569

JOB |

Energies

Energy Value Units
SCF Done: -837.685982956 Eh
Zero-point correction 0.319634 Eh
Thermal correction to Energy 0.337731 Eh
Thermal correction to Enthalpy 0.338675 Eh
Thermal correction to Gibbs Free Energy 0.273845 Eh
Sum of electronic and zero-point Energies -837.366349 Eh
Sum of electronic and thermal Energies -837.348252 Eh
Sum of electronic and thermal Enthalpies -837.347308 Eh
Sum of electronic and thermal Free Energies -837.412138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8447 -3.7717 0.6389 6.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9054 -123.5529 -105.6317 7.5993 -1.3915 1.4934

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