GENERAL INFO

Title: 000150735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -859.691784376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 -3.3729 -0.0062 3.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7992 -93.3977 -126.5183 -4.6343 -4.7119 -3.6415

JOB |

Energies

Energy Value Units
SCF Done: -859.691771797 Eh
Zero-point correction 0.253880 Eh
Thermal correction to Energy 0.269461 Eh
Thermal correction to Enthalpy 0.270405 Eh
Thermal correction to Gibbs Free Energy 0.211448 Eh
Sum of electronic and zero-point Energies -859.437891 Eh
Sum of electronic and thermal Energies -859.422311 Eh
Sum of electronic and thermal Enthalpies -859.421367 Eh
Sum of electronic and thermal Free Energies -859.480323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -3.3645 -0.0457 3.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6391 -93.9969 -126.6372 -4.3160 -4.5730 -3.3402

Report data Creative Commons License
This HTML file Creative Commons License