GENERAL INFO

Title: 000098073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62167
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: -439.860666243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9836 1.6293 -0.0193 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9302 -53.2019 -53.9746 9.5435 0.1778 0.9642

JOB |

Energies

Energy Value Units
SCF Done: -439.860679973 Eh
Zero-point correction 0.165971 Eh
Thermal correction to Energy 0.175762 Eh
Thermal correction to Enthalpy 0.176706 Eh
Thermal correction to Gibbs Free Energy 0.131173 Eh
Sum of electronic and zero-point Energies -439.694709 Eh
Sum of electronic and thermal Energies -439.684918 Eh
Sum of electronic and thermal Enthalpies -439.683974 Eh
Sum of electronic and thermal Free Energies -439.729507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9181 1.6928 -0.2123 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8016 -53.9497 -54.0120 -9.5954 1.2385 -0.2171

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