GENERAL INFO

Title: 000156013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -648.751909743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 -4.4165 0.6432 4.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5038 -86.9311 -78.8438 7.9141 -15.0034 4.0564

JOB |

Energies

Energy Value Units
SCF Done: -648.751916460 Eh
Zero-point correction 0.240192 Eh
Thermal correction to Energy 0.255379 Eh
Thermal correction to Enthalpy 0.256323 Eh
Thermal correction to Gibbs Free Energy 0.195004 Eh
Sum of electronic and zero-point Energies -648.511725 Eh
Sum of electronic and thermal Energies -648.496537 Eh
Sum of electronic and thermal Enthalpies -648.495593 Eh
Sum of electronic and thermal Free Energies -648.556913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2614 -4.4066 0.4070 4.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0684 -88.1257 -80.4813 8.0631 -14.6193 4.6497

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