GENERAL INFO

Title: 000050857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -574.570093130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2672 -2.1997 -0.4542 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0092 -75.0468 -79.7632 6.9216 3.9336 -2.0030

JOB |

Energies

Energy Value Units
SCF Done: -574.570113077 Eh
Zero-point correction 0.246551 Eh
Thermal correction to Energy 0.260454 Eh
Thermal correction to Enthalpy 0.261398 Eh
Thermal correction to Gibbs Free Energy 0.204991 Eh
Sum of electronic and zero-point Energies -574.323562 Eh
Sum of electronic and thermal Energies -574.309659 Eh
Sum of electronic and thermal Enthalpies -574.308715 Eh
Sum of electronic and thermal Free Energies -574.365122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 -2.2290 -0.4904 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9750 -74.6220 -79.5811 6.7541 4.2156 -1.6804

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