GENERAL INFO

Title: 000229526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2
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: -441.082513341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 -0.1241 -1.2431 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1697 -51.5866 -58.3852 -3.6503 4.5549 -3.5296

JOB |

Energies

Energy Value Units
SCF Done: -441.082520621 Eh
Zero-point correction 0.186932 Eh
Thermal correction to Energy 0.198411 Eh
Thermal correction to Enthalpy 0.199355 Eh
Thermal correction to Gibbs Free Energy 0.150062 Eh
Sum of electronic and zero-point Energies -440.895588 Eh
Sum of electronic and thermal Energies -440.884110 Eh
Sum of electronic and thermal Enthalpies -440.883166 Eh
Sum of electronic and thermal Free Energies -440.932459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5176 0.2929 -1.2650 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5151 -51.9324 -58.0290 -3.0709 -4.7790 4.2045

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