GENERAL INFO

Title: 000280323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NO2
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: -896.564113350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0516 -1.0570 -0.6476 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2479 -115.9393 -122.8475 19.3451 11.6985 6.0562

JOB |

Energies

Energy Value Units
SCF Done: -896.564074567 Eh
Zero-point correction 0.238968 Eh
Thermal correction to Energy 0.254487 Eh
Thermal correction to Enthalpy 0.255431 Eh
Thermal correction to Gibbs Free Energy 0.195188 Eh
Sum of electronic and zero-point Energies -896.325106 Eh
Sum of electronic and thermal Energies -896.309588 Eh
Sum of electronic and thermal Enthalpies -896.308644 Eh
Sum of electronic and thermal Free Energies -896.368887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0985 1.1213 -0.0038 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6565 -114.0245 -126.3762 21.2279 -0.0322 -0.0486

Report data Creative Commons License
This HTML file Creative Commons License