GENERAL INFO

Title: 000056701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -762.690344020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1748 -0.0001 0.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1505 -93.6444 -109.5632 0.0006 -13.1860 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -762.690367464 Eh
Zero-point correction 0.326521 Eh
Thermal correction to Energy 0.346648 Eh
Thermal correction to Enthalpy 0.347592 Eh
Thermal correction to Gibbs Free Energy 0.273917 Eh
Sum of electronic and zero-point Energies -762.363846 Eh
Sum of electronic and thermal Energies -762.343719 Eh
Sum of electronic and thermal Enthalpies -762.342775 Eh
Sum of electronic and thermal Free Energies -762.416451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1748 0.0000 0.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6417 -93.8075 -110.0711 0.0011 12.3728 -0.0011

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