GENERAL INFO

Title: 000107912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -555.455007088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3806 -0.1964 -0.9432 2.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5370 -59.3576 -72.2887 2.9253 -2.3340 -1.5120

JOB |

Energies

Energy Value Units
SCF Done: -555.454989506 Eh
Zero-point correction 0.219450 Eh
Thermal correction to Energy 0.233201 Eh
Thermal correction to Enthalpy 0.234146 Eh
Thermal correction to Gibbs Free Energy 0.178412 Eh
Sum of electronic and zero-point Energies -555.235539 Eh
Sum of electronic and thermal Energies -555.221788 Eh
Sum of electronic and thermal Enthalpies -555.220844 Eh
Sum of electronic and thermal Free Energies -555.276578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3937 -0.0101 -0.9310 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6409 -58.9839 -72.5057 2.5588 2.0098 -0.1710

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