GENERAL INFO

Title: 000092081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60259
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: -498.474229678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 -1.5312 -1.6624 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6102 -77.4112 -64.5493 -8.3649 -3.4846 -3.2979

JOB |

Energies

Energy Value Units
SCF Done: -498.474225571 Eh
Zero-point correction 0.231052 Eh
Thermal correction to Energy 0.245003 Eh
Thermal correction to Enthalpy 0.245947 Eh
Thermal correction to Gibbs Free Energy 0.190964 Eh
Sum of electronic and zero-point Energies -498.243174 Eh
Sum of electronic and thermal Energies -498.229223 Eh
Sum of electronic and thermal Enthalpies -498.228278 Eh
Sum of electronic and thermal Free Energies -498.283261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4754 -2.3801 0.3886 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6842 -75.0355 -68.9671 -6.9757 2.5608 8.2914

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