GENERAL INFO

Title: 000095206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61167
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: -441.083324063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0639 0.8276 1.3967 1.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5677 -50.3876 -58.5256 2.0406 -1.3565 -5.0315

JOB |

Energies

Energy Value Units
SCF Done: -441.083326380 Eh
Zero-point correction 0.187080 Eh
Thermal correction to Energy 0.198487 Eh
Thermal correction to Enthalpy 0.199431 Eh
Thermal correction to Gibbs Free Energy 0.150781 Eh
Sum of electronic and zero-point Energies -440.896246 Eh
Sum of electronic and thermal Energies -440.884840 Eh
Sum of electronic and thermal Enthalpies -440.883896 Eh
Sum of electronic and thermal Free Energies -440.932545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9989 -0.8284 -1.4437 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5767 -50.3501 -58.6825 -2.0876 1.2320 -4.9730

Report data Creative Commons License
This HTML file Creative Commons License