GENERAL INFO

Title: 000045005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -766.329740973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3863 -5.7642 0.1541 7.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8067 -107.4135 -104.1059 -10.5025 1.0300 -0.4185

JOB |

Energies

Energy Value Units
SCF Done: -766.329764573 Eh
Zero-point correction 0.312367 Eh
Thermal correction to Energy 0.330466 Eh
Thermal correction to Enthalpy 0.331411 Eh
Thermal correction to Gibbs Free Energy 0.264225 Eh
Sum of electronic and zero-point Energies -766.017397 Eh
Sum of electronic and thermal Energies -765.999298 Eh
Sum of electronic and thermal Enthalpies -765.998354 Eh
Sum of electronic and thermal Free Energies -766.065540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5203 -5.6470 0.4077 7.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8620 -106.3405 -104.2823 11.6062 -1.9683 0.8636

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