GENERAL INFO

Title: 000143664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2
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: -439.795955521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1908 5.2506 0.4686 5.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8019 -59.3432 -54.1142 0.9690 1.8107 -1.2655

JOB |

Energies

Energy Value Units
SCF Done: -439.795957546 Eh
Zero-point correction 0.161028 Eh
Thermal correction to Energy 0.172291 Eh
Thermal correction to Enthalpy 0.173235 Eh
Thermal correction to Gibbs Free Energy 0.124343 Eh
Sum of electronic and zero-point Energies -439.634930 Eh
Sum of electronic and thermal Energies -439.623667 Eh
Sum of electronic and thermal Enthalpies -439.622722 Eh
Sum of electronic and thermal Free Energies -439.671614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0340 -5.3021 0.5818 5.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5655 -59.7568 -54.3425 0.8094 -1.5448 1.3896

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