GENERAL INFO

Title: 000151209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94536
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: -439.848580609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 1.2608 -0.9060 1.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2321 -58.7169 -54.1517 -2.9682 -0.6301 -0.1098

JOB |

Energies

Energy Value Units
SCF Done: -439.848593066 Eh
Zero-point correction 0.166377 Eh
Thermal correction to Energy 0.175988 Eh
Thermal correction to Enthalpy 0.176932 Eh
Thermal correction to Gibbs Free Energy 0.130294 Eh
Sum of electronic and zero-point Energies -439.682216 Eh
Sum of electronic and thermal Energies -439.672605 Eh
Sum of electronic and thermal Enthalpies -439.671661 Eh
Sum of electronic and thermal Free Energies -439.718299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -1.0747 1.1206 1.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3643 -58.4588 -54.3746 3.2223 0.2514 0.8400

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