GENERAL INFO

Title: 000114014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.521163474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1272 4.4273 -2.3439 5.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8711 -72.1986 -98.5565 2.3018 8.3626 0.1146

JOB |

Energies

Energy Value Units
SCF Done: -765.521149610 Eh
Zero-point correction 0.305670 Eh
Thermal correction to Energy 0.322476 Eh
Thermal correction to Enthalpy 0.323420 Eh
Thermal correction to Gibbs Free Energy 0.261337 Eh
Sum of electronic and zero-point Energies -765.215480 Eh
Sum of electronic and thermal Energies -765.198673 Eh
Sum of electronic and thermal Enthalpies -765.197729 Eh
Sum of electronic and thermal Free Energies -765.259813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3489 -3.5509 -2.6737 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8050 -73.4719 -98.2548 2.8716 -8.3729 0.6475

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