GENERAL INFO

Title: 000199226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.051607553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 -1.3273 0.7512 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8645 -59.9264 -56.1843 -2.4492 -1.6255 -0.7779

JOB |

Energies

Energy Value Units
SCF Done: -441.051627497 Eh
Zero-point correction 0.186863 Eh
Thermal correction to Energy 0.198375 Eh
Thermal correction to Enthalpy 0.199319 Eh
Thermal correction to Gibbs Free Energy 0.148508 Eh
Sum of electronic and zero-point Energies -440.864765 Eh
Sum of electronic and thermal Energies -440.853253 Eh
Sum of electronic and thermal Enthalpies -440.852309 Eh
Sum of electronic and thermal Free Energies -440.903119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 1.4199 0.5630 1.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8513 -59.5971 -56.5592 -2.4652 1.6467 1.2742

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