GENERAL INFO

Title: 000109756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 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: -556.592554920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2459 1.9048 1.2477 2.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1239 -62.9866 -68.8103 12.1221 -5.7670 -3.5105

JOB |

Energies

Energy Value Units
SCF Done: -556.592566868 Eh
Zero-point correction 0.241491 Eh
Thermal correction to Energy 0.256287 Eh
Thermal correction to Enthalpy 0.257231 Eh
Thermal correction to Gibbs Free Energy 0.197569 Eh
Sum of electronic and zero-point Energies -556.351076 Eh
Sum of electronic and thermal Energies -556.336280 Eh
Sum of electronic and thermal Enthalpies -556.335336 Eh
Sum of electronic and thermal Free Energies -556.394998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 1.6518 -1.5615 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2401 -61.7163 -69.8445 -12.7530 -3.7149 2.0966

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