GENERAL INFO

Title: 000117007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 2
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: -610.502484993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5633 -0.6742 -1.7670 2.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3670 -69.8563 -81.4209 0.4457 2.6479 5.6452

JOB |

Energies

Energy Value Units
SCF Done: -610.502478977 Eh
Zero-point correction 0.222371 Eh
Thermal correction to Energy 0.236338 Eh
Thermal correction to Enthalpy 0.237283 Eh
Thermal correction to Gibbs Free Energy 0.181915 Eh
Sum of electronic and zero-point Energies -610.280108 Eh
Sum of electronic and thermal Energies -610.266141 Eh
Sum of electronic and thermal Enthalpies -610.265196 Eh
Sum of electronic and thermal Free Energies -610.320564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 -1.2698 1.3213 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1704 -67.3265 -83.7538 -3.3851 1.4321 1.2729

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