GENERAL INFO

Title: 000032594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -535.354848051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9738 1.1911 0.3064 1.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2236 -67.8540 -73.2086 1.1143 -1.1489 -1.9911

JOB |

Energies

Energy Value Units
SCF Done: -535.354765642 Eh
Zero-point correction 0.216868 Eh
Thermal correction to Energy 0.229620 Eh
Thermal correction to Enthalpy 0.230564 Eh
Thermal correction to Gibbs Free Energy 0.177205 Eh
Sum of electronic and zero-point Energies -535.137898 Eh
Sum of electronic and thermal Energies -535.125146 Eh
Sum of electronic and thermal Enthalpies -535.124202 Eh
Sum of electronic and thermal Free Energies -535.177561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1226 -1.0268 -0.3823 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4617 -67.5948 -73.3740 -0.9314 0.8840 -1.9833

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