GENERAL INFO

Title: 000199195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118956
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: -498.550761770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2360 0.4040 3.9897 4.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1786 -67.8101 -65.5444 3.6475 9.2491 4.5541

JOB |

Energies

Energy Value Units
SCF Done: -498.550733155 Eh
Zero-point correction 0.236306 Eh
Thermal correction to Energy 0.248816 Eh
Thermal correction to Enthalpy 0.249761 Eh
Thermal correction to Gibbs Free Energy 0.197749 Eh
Sum of electronic and zero-point Energies -498.314428 Eh
Sum of electronic and thermal Energies -498.301917 Eh
Sum of electronic and thermal Enthalpies -498.300973 Eh
Sum of electronic and thermal Free Energies -498.352985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1094 -0.6353 -3.9967 4.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4480 -67.5423 -66.8203 -4.1680 -9.1844 4.3335

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