GENERAL INFO

Title: 000111167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 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: -877.847987487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8904 -0.8618 0.4382 8.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7967 -121.5404 -115.6486 4.2195 14.0186 -7.4164

JOB |

Energies

Energy Value Units
SCF Done: -877.847981662 Eh
Zero-point correction 0.270377 Eh
Thermal correction to Energy 0.287357 Eh
Thermal correction to Enthalpy 0.288301 Eh
Thermal correction to Gibbs Free Energy 0.223730 Eh
Sum of electronic and zero-point Energies -877.577605 Eh
Sum of electronic and thermal Energies -877.560625 Eh
Sum of electronic and thermal Enthalpies -877.559681 Eh
Sum of electronic and thermal Free Energies -877.624251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8467 -1.0217 -0.8096 8.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2461 -112.3433 -123.6396 -10.8942 6.4594 5.8868

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