GENERAL INFO

Title: 000207998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -769.890991428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 -1.2520 1.0405 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4961 -104.3636 -107.1722 5.7650 -5.4119 4.5110

JOB |

Energies

Energy Value Units
SCF Done: -769.891023385 Eh
Zero-point correction 0.378204 Eh
Thermal correction to Energy 0.398249 Eh
Thermal correction to Enthalpy 0.399193 Eh
Thermal correction to Gibbs Free Energy 0.326986 Eh
Sum of electronic and zero-point Energies -769.512820 Eh
Sum of electronic and thermal Energies -769.492774 Eh
Sum of electronic and thermal Enthalpies -769.491830 Eh
Sum of electronic and thermal Free Energies -769.564037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 0.5882 -1.5388 1.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9676 -101.2756 -110.9335 -2.3968 7.1609 1.3871

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