GENERAL INFO

Title: 000123915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -594.724799789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 0.3154 -0.5635 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6615 -78.5864 -77.0543 8.5137 5.5215 -6.3137

JOB |

Energies

Energy Value Units
SCF Done: -594.724842243 Eh
Zero-point correction 0.248289 Eh
Thermal correction to Energy 0.262801 Eh
Thermal correction to Enthalpy 0.263745 Eh
Thermal correction to Gibbs Free Energy 0.205793 Eh
Sum of electronic and zero-point Energies -594.476554 Eh
Sum of electronic and thermal Energies -594.462041 Eh
Sum of electronic and thermal Enthalpies -594.461097 Eh
Sum of electronic and thermal Free Energies -594.519049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 0.1943 -0.6739 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9451 -81.1979 -73.7908 10.0938 2.7851 -5.1054

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