GENERAL INFO

Title: 000016758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -838.774150710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 -1.6991 -0.0036 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9762 -93.9924 -116.5268 0.0529 -20.3624 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -838.774150033 Eh
Zero-point correction 0.338234 Eh
Thermal correction to Energy 0.358613 Eh
Thermal correction to Enthalpy 0.359557 Eh
Thermal correction to Gibbs Free Energy 0.282302 Eh
Sum of electronic and zero-point Energies -838.435916 Eh
Sum of electronic and thermal Energies -838.415537 Eh
Sum of electronic and thermal Enthalpies -838.414593 Eh
Sum of electronic and thermal Free Energies -838.491848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -1.6990 -0.0010 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7081 -94.1148 -116.7950 -0.0268 -20.3440 -0.0106

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