GENERAL INFO

Title: 000030361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 1
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: -498.442762002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2385 -0.1159 -3.3916 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3988 -64.5033 -69.0790 -0.7071 -7.7122 -0.8207

JOB |

Energies

Energy Value Units
SCF Done: -498.442815678 Eh
Zero-point correction 0.237250 Eh
Thermal correction to Energy 0.248194 Eh
Thermal correction to Enthalpy 0.249138 Eh
Thermal correction to Gibbs Free Energy 0.201184 Eh
Sum of electronic and zero-point Energies -498.205566 Eh
Sum of electronic and thermal Energies -498.194621 Eh
Sum of electronic and thermal Enthalpies -498.193677 Eh
Sum of electronic and thermal Free Energies -498.241632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2656 -0.0896 3.3662 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0998 -64.4971 -68.8882 -0.3424 7.9551 -0.0889

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