GENERAL INFO

Title: 000258539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160945
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: -441.052034783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3470 -0.7210 -1.1103 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2113 -53.3046 -54.9966 0.7735 -4.7721 -4.1909

JOB |

Energies

Energy Value Units
SCF Done: -441.052051846 Eh
Zero-point correction 0.191206 Eh
Thermal correction to Energy 0.200711 Eh
Thermal correction to Enthalpy 0.201655 Eh
Thermal correction to Gibbs Free Energy 0.157251 Eh
Sum of electronic and zero-point Energies -440.860846 Eh
Sum of electronic and thermal Energies -440.851341 Eh
Sum of electronic and thermal Enthalpies -440.850397 Eh
Sum of electronic and thermal Free Energies -440.894801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 0.7722 -1.0305 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3075 -53.2652 -54.6176 0.5352 4.4139 4.3090

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