GENERAL INFO

Title: 000189308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 7
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: -1349.49550390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2840 2.2973 5.8704 6.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0135 -149.9662 -166.8127 -3.9954 -7.7287 -17.6759

JOB |

Energies

Energy Value Units
SCF Done: -1349.49553641 Eh
Zero-point correction 0.290757 Eh
Thermal correction to Energy 0.313307 Eh
Thermal correction to Enthalpy 0.314251 Eh
Thermal correction to Gibbs Free Energy 0.238237 Eh
Sum of electronic and zero-point Energies -1349.204780 Eh
Sum of electronic and thermal Energies -1349.182230 Eh
Sum of electronic and thermal Enthalpies -1349.181285 Eh
Sum of electronic and thermal Free Energies -1349.257299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0369 -2.2040 -5.9546 6.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3379 -149.6333 -168.1410 3.1922 6.2579 -17.8654

Report data Creative Commons License
This HTML file Creative Commons License