GENERAL INFO

Title: 000045470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 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: -610.673994639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5969 3.2800 -0.9769 6.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6527 -83.4333 -70.6573 4.5819 -3.0485 -4.0552

JOB |

Energies

Energy Value Units
SCF Done: -610.673971898 Eh
Zero-point correction 0.234035 Eh
Thermal correction to Energy 0.249125 Eh
Thermal correction to Enthalpy 0.250069 Eh
Thermal correction to Gibbs Free Energy 0.189214 Eh
Sum of electronic and zero-point Energies -610.439937 Eh
Sum of electronic and thermal Energies -610.424847 Eh
Sum of electronic and thermal Enthalpies -610.423903 Eh
Sum of electronic and thermal Free Energies -610.484758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9206 -2.3723 -1.5338 6.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7569 -84.0106 -69.3421 4.9073 4.4321 0.5644

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