GENERAL INFO

Title: 000023251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -747.588649719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 0.2088 0.0336 0.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9689 -91.4032 -105.4913 0.1401 6.2974 1.2853

JOB |

Energies

Energy Value Units
SCF Done: -747.588637429 Eh
Zero-point correction 0.264042 Eh
Thermal correction to Energy 0.279438 Eh
Thermal correction to Enthalpy 0.280382 Eh
Thermal correction to Gibbs Free Energy 0.219498 Eh
Sum of electronic and zero-point Energies -747.324595 Eh
Sum of electronic and thermal Energies -747.309199 Eh
Sum of electronic and thermal Enthalpies -747.308255 Eh
Sum of electronic and thermal Free Energies -747.369140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.2371 0.0118 0.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5202 -92.4900 -105.8087 -3.0450 -5.2732 -3.4092

Report data Creative Commons License
This HTML file Creative Commons License