GENERAL INFO

Title: 000019840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15271
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: -535.305889475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3218 1.4610 -0.0352 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0868 -70.6749 -74.2036 3.1437 1.5532 -2.9955

JOB |

Energies

Energy Value Units
SCF Done: -535.305886028 Eh
Zero-point correction 0.218820 Eh
Thermal correction to Energy 0.231389 Eh
Thermal correction to Enthalpy 0.232333 Eh
Thermal correction to Gibbs Free Energy 0.177842 Eh
Sum of electronic and zero-point Energies -535.087066 Eh
Sum of electronic and thermal Energies -535.074497 Eh
Sum of electronic and thermal Enthalpies -535.073553 Eh
Sum of electronic and thermal Free Energies -535.128044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 1.4546 -0.0099 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6669 -70.4860 -74.4813 -2.6295 1.4090 2.9838

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