GENERAL INFO

Title: 000014087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9557
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: -439.817687010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 0.6416 1.6465 1.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2099 -58.7587 -54.5145 4.2118 -1.1731 -0.5090

JOB |

Energies

Energy Value Units
SCF Done: -439.817679600 Eh
Zero-point correction 0.164660 Eh
Thermal correction to Energy 0.175087 Eh
Thermal correction to Enthalpy 0.176031 Eh
Thermal correction to Gibbs Free Energy 0.126936 Eh
Sum of electronic and zero-point Energies -439.653020 Eh
Sum of electronic and thermal Energies -439.642593 Eh
Sum of electronic and thermal Enthalpies -439.641649 Eh
Sum of electronic and thermal Free Energies -439.690743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 -1.2311 1.2667 1.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1789 -58.4162 -54.7616 3.2572 2.7488 -1.2756

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