GENERAL INFO

Title: 000134433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -1092.56768670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9897 0.2511 -1.3697 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4736 -141.1976 -159.5824 -3.0693 1.0040 8.9917

JOB |

Energies

Energy Value Units
SCF Done: -1092.56770398 Eh
Zero-point correction 0.363355 Eh
Thermal correction to Energy 0.384225 Eh
Thermal correction to Enthalpy 0.385170 Eh
Thermal correction to Gibbs Free Energy 0.313369 Eh
Sum of electronic and zero-point Energies -1092.204349 Eh
Sum of electronic and thermal Energies -1092.183479 Eh
Sum of electronic and thermal Enthalpies -1092.182534 Eh
Sum of electronic and thermal Free Energies -1092.254335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0175 0.2027 1.3570 1.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6987 -140.8550 -159.6854 2.9430 1.5388 -8.8034

Report data Creative Commons License
This HTML file Creative Commons License