GENERAL INFO

Title: 000140273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
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: -364.703332437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4009 3.4223 -1.8931 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2045 -50.1044 -50.3399 0.1067 -0.3360 1.2575

JOB |

Energies

Energy Value Units
SCF Done: -364.703311546 Eh
Zero-point correction 0.161639 Eh
Thermal correction to Energy 0.171008 Eh
Thermal correction to Enthalpy 0.171952 Eh
Thermal correction to Gibbs Free Energy 0.126458 Eh
Sum of electronic and zero-point Energies -364.541672 Eh
Sum of electronic and thermal Energies -364.532304 Eh
Sum of electronic and thermal Enthalpies -364.531360 Eh
Sum of electronic and thermal Free Energies -364.576854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5684 3.8466 -0.0379 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4057 -51.4331 -49.2188 -0.8928 0.0682 0.0107

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