GENERAL INFO

Title: 000161797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.601329129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2758 0.2835 -2.0884 6.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8800 -49.3498 -48.0888 6.8347 -4.5021 -1.3036

JOB |

Energies

Energy Value Units
SCF Done: -442.601297014 Eh
Zero-point correction 0.224399 Eh
Thermal correction to Energy 0.236012 Eh
Thermal correction to Enthalpy 0.236956 Eh
Thermal correction to Gibbs Free Energy 0.187831 Eh
Sum of electronic and zero-point Energies -442.376898 Eh
Sum of electronic and thermal Energies -442.365285 Eh
Sum of electronic and thermal Enthalpies -442.364341 Eh
Sum of electronic and thermal Free Energies -442.413466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2221 -0.2526 -2.0065 6.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0306 -49.0156 -47.4864 6.7419 -5.4645 -1.5416

Report data Creative Commons License
This HTML file Creative Commons License