GENERAL INFO

Title: 000151638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99289
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: -610.744535774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9978 -0.4483 2.4716 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7076 -66.6511 -77.0973 -2.3571 -7.4051 -1.0262

JOB |

Energies

Energy Value Units
SCF Done: -610.744599173 Eh
Zero-point correction 0.237691 Eh
Thermal correction to Energy 0.252451 Eh
Thermal correction to Enthalpy 0.253395 Eh
Thermal correction to Gibbs Free Energy 0.194591 Eh
Sum of electronic and zero-point Energies -610.506908 Eh
Sum of electronic and thermal Energies -610.492148 Eh
Sum of electronic and thermal Enthalpies -610.491204 Eh
Sum of electronic and thermal Free Energies -610.550008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 -0.1204 -2.5574 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6635 -68.2852 -75.8365 4.9553 6.0744 -3.6393

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