GENERAL INFO

Title: 000088670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56314
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: -573.466210694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3016 0.0959 -0.1574 4.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7086 -75.3273 -69.5098 -3.2834 -3.0118 0.1092

JOB |

Energies

Energy Value Units
SCF Done: -573.466173752 Eh
Zero-point correction 0.224048 Eh
Thermal correction to Energy 0.237590 Eh
Thermal correction to Enthalpy 0.238534 Eh
Thermal correction to Gibbs Free Energy 0.183236 Eh
Sum of electronic and zero-point Energies -573.242125 Eh
Sum of electronic and thermal Energies -573.228584 Eh
Sum of electronic and thermal Enthalpies -573.227639 Eh
Sum of electronic and thermal Free Energies -573.282938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3054 -0.0417 -0.0284 4.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9581 -69.3374 -75.3659 -2.5510 -3.1495 -0.6385

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