GENERAL INFO

Title: 000033581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21786
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: -936.954377959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 2.5629 1.6426 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7212 -121.9790 -127.7916 6.2193 4.5089 3.7082

JOB |

Energies

Energy Value Units
SCF Done: -936.954398558 Eh
Zero-point correction 0.286036 Eh
Thermal correction to Energy 0.304390 Eh
Thermal correction to Enthalpy 0.305334 Eh
Thermal correction to Gibbs Free Energy 0.237588 Eh
Sum of electronic and zero-point Energies -936.668363 Eh
Sum of electronic and thermal Energies -936.650009 Eh
Sum of electronic and thermal Enthalpies -936.649064 Eh
Sum of electronic and thermal Free Energies -936.716811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 2.7068 -1.3768 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7037 -121.5275 -128.5811 -6.4203 3.6200 -2.8995

Report data Creative Commons License
This HTML file Creative Commons License