GENERAL INFO

Title: 000096597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64181
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: -747.724526521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9811 2.9045 0.2122 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2733 -96.2296 -110.7360 14.3272 0.2023 0.8121

JOB |

Energies

Energy Value Units
SCF Done: -747.724528773 Eh
Zero-point correction 0.266618 Eh
Thermal correction to Energy 0.281866 Eh
Thermal correction to Enthalpy 0.282810 Eh
Thermal correction to Gibbs Free Energy 0.223238 Eh
Sum of electronic and zero-point Energies -747.457911 Eh
Sum of electronic and thermal Energies -747.442663 Eh
Sum of electronic and thermal Enthalpies -747.441719 Eh
Sum of electronic and thermal Free Energies -747.501290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9775 2.9133 -0.0039 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6730 -95.9535 -110.7918 13.7734 -0.6399 -0.0979

Report data Creative Commons License
This HTML file Creative Commons License