GENERAL INFO

Title: 000294525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O
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: -459.288986939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6594 -4.4457 0.2318 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3475 -62.3161 -62.9097 -10.2374 0.8483 -0.3182

JOB |

Energies

Energy Value Units
SCF Done: -459.288951028 Eh
Zero-point correction 0.209051 Eh
Thermal correction to Energy 0.219992 Eh
Thermal correction to Enthalpy 0.220936 Eh
Thermal correction to Gibbs Free Energy 0.171157 Eh
Sum of electronic and zero-point Energies -459.079900 Eh
Sum of electronic and thermal Energies -459.068959 Eh
Sum of electronic and thermal Enthalpies -459.068015 Eh
Sum of electronic and thermal Free Energies -459.117794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4645 4.4050 -0.7960 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4623 -63.7536 -62.9092 9.7558 -2.0461 -0.0277

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