GENERAL INFO

Title: 000147334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 O 6
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: -1429.02781597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8933 5.1101 0.2560 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0365 -175.6051 -182.1852 8.3619 3.0618 8.1446

JOB |

Energies

Energy Value Units
SCF Done: -1429.02772772 Eh
Zero-point correction 0.353965 Eh
Thermal correction to Energy 0.380105 Eh
Thermal correction to Enthalpy 0.381049 Eh
Thermal correction to Gibbs Free Energy 0.296271 Eh
Sum of electronic and zero-point Energies -1428.673763 Eh
Sum of electronic and thermal Energies -1428.647623 Eh
Sum of electronic and thermal Enthalpies -1428.646679 Eh
Sum of electronic and thermal Free Energies -1428.731457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 5.1937 0.7245 5.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8931 -173.3660 -184.2911 -6.3598 5.2121 -7.1870

Report data Creative Commons License
This HTML file Creative Commons License