GENERAL INFO

Title: 000298860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O3
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: -610.744514720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5558 -0.0925 3.0678 3.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5920 -78.5728 -71.2962 1.1089 2.3234 -5.3992

JOB |

Energies

Energy Value Units
SCF Done: -610.744506096 Eh
Zero-point correction 0.236334 Eh
Thermal correction to Energy 0.251009 Eh
Thermal correction to Enthalpy 0.251953 Eh
Thermal correction to Gibbs Free Energy 0.195948 Eh
Sum of electronic and zero-point Energies -610.508172 Eh
Sum of electronic and thermal Energies -610.493497 Eh
Sum of electronic and thermal Enthalpies -610.492553 Eh
Sum of electronic and thermal Free Energies -610.548558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 0.0086 3.0591 3.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6553 -78.8650 -71.7392 1.2211 -2.3319 5.4097

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