GENERAL INFO

Title: 000088634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -937.031332231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0521 2.3334 -0.2743 5.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1338 -127.2618 -134.2977 -1.4823 3.0778 -1.1512

JOB |

Energies

Energy Value Units
SCF Done: -937.031330761 Eh
Zero-point correction 0.288445 Eh
Thermal correction to Energy 0.306315 Eh
Thermal correction to Enthalpy 0.307259 Eh
Thermal correction to Gibbs Free Energy 0.240122 Eh
Sum of electronic and zero-point Energies -936.742886 Eh
Sum of electronic and thermal Energies -936.725016 Eh
Sum of electronic and thermal Enthalpies -936.724072 Eh
Sum of electronic and thermal Free Energies -936.791209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0753 2.2985 0.0133 5.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1838 -126.9974 -134.6083 2.3615 -0.0545 -0.1358

Report data Creative Commons License
This HTML file Creative Commons License