GENERAL INFO

Title: 000299336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.487281113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1459 2.5315 0.9332 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6626 -117.0090 -121.9354 3.3335 14.2699 -10.3345

JOB |

Energies

Energy Value Units
SCF Done: -880.487277062 Eh
Zero-point correction 0.334282 Eh
Thermal correction to Energy 0.351709 Eh
Thermal correction to Enthalpy 0.352653 Eh
Thermal correction to Gibbs Free Energy 0.290594 Eh
Sum of electronic and zero-point Energies -880.152995 Eh
Sum of electronic and thermal Energies -880.135568 Eh
Sum of electronic and thermal Enthalpies -880.134624 Eh
Sum of electronic and thermal Free Energies -880.196683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1997 2.4847 -0.9331 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9281 -116.9811 -121.9460 -3.3813 14.1374 9.9772

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