GENERAL INFO

Title: 000034398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 5
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: -1216.40877610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9791 -5.5440 -1.6340 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5921 -158.1188 -150.4475 -10.7108 0.8472 -1.2248

JOB |

Energies

Energy Value Units
SCF Done: -1216.40877641 Eh
Zero-point correction 0.290283 Eh
Thermal correction to Energy 0.312715 Eh
Thermal correction to Enthalpy 0.313659 Eh
Thermal correction to Gibbs Free Energy 0.235354 Eh
Sum of electronic and zero-point Energies -1216.118494 Eh
Sum of electronic and thermal Energies -1216.096061 Eh
Sum of electronic and thermal Enthalpies -1216.095117 Eh
Sum of electronic and thermal Free Energies -1216.173422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3283 -5.4717 -1.6305 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2714 -155.7690 -150.3427 -15.9444 -1.0617 -0.6510

Report data Creative Commons License
This HTML file Creative Commons License