GENERAL INFO

Title: 000043768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 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: -573.594711058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8100 2.4609 -2.4835 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6245 -87.9776 -71.8269 -9.0723 -8.1653 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -573.594705168 Eh
Zero-point correction 0.235168 Eh
Thermal correction to Energy 0.250172 Eh
Thermal correction to Enthalpy 0.251116 Eh
Thermal correction to Gibbs Free Energy 0.190781 Eh
Sum of electronic and zero-point Energies -573.359537 Eh
Sum of electronic and thermal Energies -573.344533 Eh
Sum of electronic and thermal Enthalpies -573.343589 Eh
Sum of electronic and thermal Free Energies -573.403924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 -2.9552 1.8594 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7396 -87.2073 -72.4714 6.7129 10.1116 -3.6188

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