GENERAL INFO

Title: 000085379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 3
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: -743.329372632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3254 1.4441 -0.3868 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7558 -94.5671 -95.6931 0.0908 4.7778 1.0924

JOB |

Energies

Energy Value Units
SCF Done: -743.329355359 Eh
Zero-point correction 0.289010 Eh
Thermal correction to Energy 0.306089 Eh
Thermal correction to Enthalpy 0.307033 Eh
Thermal correction to Gibbs Free Energy 0.242033 Eh
Sum of electronic and zero-point Energies -743.040346 Eh
Sum of electronic and thermal Energies -743.023267 Eh
Sum of electronic and thermal Enthalpies -743.022323 Eh
Sum of electronic and thermal Free Energies -743.087323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4080 -1.1319 -0.2630 5.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1977 -94.5599 -95.4623 0.3617 -4.6272 -0.7886

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