GENERAL INFO

Title: 000231404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140111
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: -441.097217072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 0.4863 4.5338 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1157 -55.8758 -54.0727 -0.1797 4.3164 2.1223

JOB |

Energies

Energy Value Units
SCF Done: -441.097190881 Eh
Zero-point correction 0.187939 Eh
Thermal correction to Energy 0.198984 Eh
Thermal correction to Enthalpy 0.199929 Eh
Thermal correction to Gibbs Free Energy 0.151892 Eh
Sum of electronic and zero-point Energies -440.909252 Eh
Sum of electronic and thermal Energies -440.898206 Eh
Sum of electronic and thermal Enthalpies -440.897262 Eh
Sum of electronic and thermal Free Energies -440.945299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -0.3343 -4.5478 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8698 -56.1490 -54.1036 0.4245 -4.4874 2.7451

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