GENERAL INFO

Title: 000152582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 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: -1068.42757575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8035 -0.3887 -0.7154 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1687 -127.3466 -143.8602 5.0178 -5.1383 -3.3328

JOB |

Energies

Energy Value Units
SCF Done: -1068.42755602 Eh
Zero-point correction 0.316619 Eh
Thermal correction to Energy 0.336308 Eh
Thermal correction to Enthalpy 0.337252 Eh
Thermal correction to Gibbs Free Energy 0.267486 Eh
Sum of electronic and zero-point Energies -1068.110937 Eh
Sum of electronic and thermal Energies -1068.091248 Eh
Sum of electronic and thermal Enthalpies -1068.090304 Eh
Sum of electronic and thermal Free Energies -1068.160070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8332 0.4056 -0.4562 4.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9734 -125.3357 -145.0102 4.4128 -3.2685 0.2623

Report data Creative Commons License
This HTML file Creative Commons License