GENERAL INFO

Title: 000142889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 O 1
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: -576.124946568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4821 -1.4695 -0.0503 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3959 -68.6742 -74.5254 -4.2074 -0.0045 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -576.124952258 Eh
Zero-point correction 0.275105 Eh
Thermal correction to Energy 0.291235 Eh
Thermal correction to Enthalpy 0.292180 Eh
Thermal correction to Gibbs Free Energy 0.233598 Eh
Sum of electronic and zero-point Energies -575.849847 Eh
Sum of electronic and thermal Energies -575.833717 Eh
Sum of electronic and thermal Enthalpies -575.832773 Eh
Sum of electronic and thermal Free Energies -575.891354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4339 -1.1022 -0.0017 2.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3807 -68.9355 -74.5259 -3.8284 0.0045 -0.0006

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