GENERAL INFO

Title: 000183996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.098598760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9033 1.0073 -0.9446 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1417 -69.9970 -75.8007 -5.9589 0.5411 1.6204

JOB |

Energies

Energy Value Units
SCF Done: -518.098614341 Eh
Zero-point correction 0.207531 Eh
Thermal correction to Energy 0.219050 Eh
Thermal correction to Enthalpy 0.219994 Eh
Thermal correction to Gibbs Free Energy 0.170209 Eh
Sum of electronic and zero-point Energies -517.891083 Eh
Sum of electronic and thermal Energies -517.879565 Eh
Sum of electronic and thermal Enthalpies -517.878621 Eh
Sum of electronic and thermal Free Energies -517.928406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 1.0354 1.0140 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3263 -70.5536 -76.0645 5.2857 0.1582 -1.6666

Report data Creative Commons License
This HTML file Creative Commons License