GENERAL INFO

Title: 000145759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -799.523266538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.5571 -0.0041 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5137 -106.8127 -96.1970 -0.0073 -5.8378 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -799.523253521 Eh
Zero-point correction 0.310666 Eh
Thermal correction to Energy 0.329558 Eh
Thermal correction to Enthalpy 0.330502 Eh
Thermal correction to Gibbs Free Energy 0.257344 Eh
Sum of electronic and zero-point Energies -799.212587 Eh
Sum of electronic and thermal Energies -799.193695 Eh
Sum of electronic and thermal Enthalpies -799.192751 Eh
Sum of electronic and thermal Free Energies -799.265909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0615 -3.5565 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3675 -96.3457 -106.8492 -5.9740 0.1038 -0.1791

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