GENERAL INFO

Title: 000199237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -651.272699496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2978 -2.3915 0.7434 8.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4393 -66.3448 -77.1203 0.8018 -9.7966 -1.6755

JOB |

Energies

Energy Value Units
SCF Done: -651.272658961 Eh
Zero-point correction 0.283230 Eh
Thermal correction to Energy 0.300854 Eh
Thermal correction to Enthalpy 0.301798 Eh
Thermal correction to Gibbs Free Energy 0.236827 Eh
Sum of electronic and zero-point Energies -650.989429 Eh
Sum of electronic and thermal Energies -650.971805 Eh
Sum of electronic and thermal Enthalpies -650.970861 Eh
Sum of electronic and thermal Free Energies -651.035832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2051 -1.8577 -0.7820 7.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2176 -67.5825 -78.0884 2.9275 0.6873 3.2929

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