GENERAL INFO

Title: 000261747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168958
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: -459.209622994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2051 2.9320 1.3528 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0631 -65.2813 -62.0214 7.6520 -2.3241 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -459.209651942 Eh
Zero-point correction 0.205015 Eh
Thermal correction to Energy 0.216971 Eh
Thermal correction to Enthalpy 0.217915 Eh
Thermal correction to Gibbs Free Energy 0.166045 Eh
Sum of electronic and zero-point Energies -459.004637 Eh
Sum of electronic and thermal Energies -458.992681 Eh
Sum of electronic and thermal Enthalpies -458.991737 Eh
Sum of electronic and thermal Free Energies -459.043607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 3.0788 0.9674 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9570 -65.0947 -62.3867 6.9400 -3.1180 1.4516

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