GENERAL INFO

Title: 000020950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14676
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: -439.783521753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8469 2.1002 -0.1143 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4199 -55.8023 -54.1413 -4.3142 0.5244 0.1962

JOB |

Energies

Energy Value Units
SCF Done: -439.783523496 Eh
Zero-point correction 0.164263 Eh
Thermal correction to Energy 0.174856 Eh
Thermal correction to Enthalpy 0.175800 Eh
Thermal correction to Gibbs Free Energy 0.126843 Eh
Sum of electronic and zero-point Energies -439.619260 Eh
Sum of electronic and thermal Energies -439.608668 Eh
Sum of electronic and thermal Enthalpies -439.607724 Eh
Sum of electronic and thermal Free Energies -439.656680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2937 3.0779 -0.0845 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6978 -58.3153 -54.1153 5.1544 0.1198 -0.1081

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