GENERAL INFO

Title: 000073808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43139
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: -439.900744983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6437 -1.8428 0.5892 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8518 -57.2642 -52.9115 8.1796 -1.7661 -0.2524

JOB |

Energies

Energy Value Units
SCF Done: -439.900781886 Eh
Zero-point correction 0.165114 Eh
Thermal correction to Energy 0.175575 Eh
Thermal correction to Enthalpy 0.176519 Eh
Thermal correction to Gibbs Free Energy 0.129175 Eh
Sum of electronic and zero-point Energies -439.735668 Eh
Sum of electronic and thermal Energies -439.725207 Eh
Sum of electronic and thermal Enthalpies -439.724263 Eh
Sum of electronic and thermal Free Energies -439.771607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1049 0.9459 -0.4428 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2356 -61.7175 -53.4057 -6.7051 2.1394 1.5403

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