GENERAL INFO

Title: 000096134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 N 2 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: -1480.80035829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5329 4.1547 -6.5995 9.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2043 -150.1375 -199.4062 5.0367 -9.1582 -2.5715

JOB |

Energies

Energy Value Units
SCF Done: -1480.80033155 Eh
Zero-point correction 0.302717 Eh
Thermal correction to Energy 0.328004 Eh
Thermal correction to Enthalpy 0.328948 Eh
Thermal correction to Gibbs Free Energy 0.244585 Eh
Sum of electronic and zero-point Energies -1480.497615 Eh
Sum of electronic and thermal Energies -1480.472327 Eh
Sum of electronic and thermal Enthalpies -1480.471383 Eh
Sum of electronic and thermal Free Energies -1480.555746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2805 -4.0877 -5.9395 9.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8048 -143.1085 -199.8431 -4.4119 -6.4484 -7.1155

Report data Creative Commons License
This HTML file Creative Commons License