GENERAL INFO

Title: 000026508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4
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: -648.082529921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8240 2.1429 0.5071 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7540 -83.8014 -90.7742 -10.0861 0.0935 -1.6161

JOB |

Energies

Energy Value Units
SCF Done: -648.082603394 Eh
Zero-point correction 0.280711 Eh
Thermal correction to Energy 0.296761 Eh
Thermal correction to Enthalpy 0.297705 Eh
Thermal correction to Gibbs Free Energy 0.235536 Eh
Sum of electronic and zero-point Energies -647.801892 Eh
Sum of electronic and thermal Energies -647.785843 Eh
Sum of electronic and thermal Enthalpies -647.784899 Eh
Sum of electronic and thermal Free Energies -647.847067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8790 -2.1478 0.1842 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8394 -84.9723 -90.1457 -9.2988 -1.6484 2.5350

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