GENERAL INFO

Title: 000111744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -938.219089702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4313 -3.0302 2.4684 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8446 -121.6720 -130.2107 9.7802 3.7436 7.8225

JOB |

Energies

Energy Value Units
SCF Done: -938.219103869 Eh
Zero-point correction 0.309481 Eh
Thermal correction to Energy 0.328594 Eh
Thermal correction to Enthalpy 0.329538 Eh
Thermal correction to Gibbs Free Energy 0.260571 Eh
Sum of electronic and zero-point Energies -937.909623 Eh
Sum of electronic and thermal Energies -937.890510 Eh
Sum of electronic and thermal Enthalpies -937.889566 Eh
Sum of electronic and thermal Free Energies -937.958533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4661 2.9219 2.5625 4.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8887 -121.2337 -130.4458 9.9844 -3.6854 -7.7200

Report data Creative Commons License
This HTML file Creative Commons License