GENERAL INFO

Title: 000183516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 3
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: -1029.32079387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0824 0.2517 -0.9904 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2557 -119.8296 -135.2447 -5.0895 4.9256 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1029.32073643 Eh
Zero-point correction 0.303040 Eh
Thermal correction to Energy 0.321458 Eh
Thermal correction to Enthalpy 0.322402 Eh
Thermal correction to Gibbs Free Energy 0.257814 Eh
Sum of electronic and zero-point Energies -1029.017697 Eh
Sum of electronic and thermal Energies -1028.999279 Eh
Sum of electronic and thermal Enthalpies -1028.998334 Eh
Sum of electronic and thermal Free Energies -1029.062922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0546 -0.3877 0.9773 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2107 -118.7738 -135.2848 4.6876 -4.7277 -0.6626

Report data Creative Commons License
This HTML file Creative Commons License