GENERAL INFO

Title: 000082111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.275716621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3017 -2.7959 1.4355 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1138 -67.7216 -62.1034 6.6845 -5.0973 7.6005

JOB |

Energies

Energy Value Units
SCF Done: -459.275700527 Eh
Zero-point correction 0.209219 Eh
Thermal correction to Energy 0.220209 Eh
Thermal correction to Enthalpy 0.221153 Eh
Thermal correction to Gibbs Free Energy 0.171532 Eh
Sum of electronic and zero-point Energies -459.066482 Eh
Sum of electronic and thermal Energies -459.055491 Eh
Sum of electronic and thermal Enthalpies -459.054547 Eh
Sum of electronic and thermal Free Energies -459.104168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4562 -3.1168 -0.2139 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0043 -71.5217 -57.4631 -9.2697 -2.1753 -3.0227

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