GENERAL INFO

Title: 000121614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1483.00870183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2064 1.8778 0.6065 6.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7682 -230.2383 -181.1151 -37.6190 -8.8019 -2.1999

JOB |

Energies

Energy Value Units
SCF Done: -1483.00857311 Eh
Zero-point correction 0.346905 Eh
Thermal correction to Energy 0.373409 Eh
Thermal correction to Enthalpy 0.374353 Eh
Thermal correction to Gibbs Free Energy 0.283559 Eh
Sum of electronic and zero-point Energies -1482.661669 Eh
Sum of electronic and thermal Energies -1482.635164 Eh
Sum of electronic and thermal Enthalpies -1482.634220 Eh
Sum of electronic and thermal Free Energies -1482.725014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8938 4.2954 -0.0830 6.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0237 -196.5183 -182.5231 -37.8154 -9.6321 0.7424

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