GENERAL INFO

Title: 000153418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.364445015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6371 4.6201 0.1139 4.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6864 -79.5025 -79.8754 -2.4513 -0.0374 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -573.364447414 Eh
Zero-point correction 0.221533 Eh
Thermal correction to Energy 0.234862 Eh
Thermal correction to Enthalpy 0.235806 Eh
Thermal correction to Gibbs Free Energy 0.180847 Eh
Sum of electronic and zero-point Energies -573.142915 Eh
Sum of electronic and thermal Energies -573.129586 Eh
Sum of electronic and thermal Enthalpies -573.128641 Eh
Sum of electronic and thermal Free Energies -573.183600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 -4.6164 0.0012 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8725 -79.3734 -79.8753 -1.5357 -0.0099 0.0000

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