GENERAL INFO

Title: 000045956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -613.253763357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8126 -1.1521 -1.7805 13.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
2.9224 -69.3654 -72.1566 7.7108 2.5310 -0.9339

JOB |

Energies

Energy Value Units
SCF Done: -613.253782628 Eh
Zero-point correction 0.279546 Eh
Thermal correction to Energy 0.295720 Eh
Thermal correction to Enthalpy 0.296664 Eh
Thermal correction to Gibbs Free Energy 0.233468 Eh
Sum of electronic and zero-point Energies -612.974236 Eh
Sum of electronic and thermal Energies -612.958063 Eh
Sum of electronic and thermal Enthalpies -612.957119 Eh
Sum of electronic and thermal Free Energies -613.020314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1130 -1.4472 -1.9034 13.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5952 -69.5955 -72.0749 6.9652 1.6232 -1.1062

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