GENERAL INFO

Title: 000077607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 2 O 4
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: -1334.12777532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2176 1.6246 2.2872 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1622 -178.5210 -174.4920 42.1217 16.0405 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -1334.12768124 Eh
Zero-point correction 0.365243 Eh
Thermal correction to Energy 0.388603 Eh
Thermal correction to Enthalpy 0.389548 Eh
Thermal correction to Gibbs Free Energy 0.311251 Eh
Sum of electronic and zero-point Energies -1333.762438 Eh
Sum of electronic and thermal Energies -1333.739078 Eh
Sum of electronic and thermal Enthalpies -1333.738134 Eh
Sum of electronic and thermal Free Energies -1333.816430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 1.8408 2.0632 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9613 -178.3337 -175.0386 43.3142 11.0622 -0.5731

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