GENERAL INFO

Title: 000135607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 O 11
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: -1804.70757780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1289 -0.7552 -6.1989 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9849 -219.9615 -200.3120 5.1170 -31.0645 -20.0798

JOB |

Energies

Energy Value Units
SCF Done: -1804.70746474 Eh
Zero-point correction 0.373579 Eh
Thermal correction to Energy 0.404369 Eh
Thermal correction to Enthalpy 0.405313 Eh
Thermal correction to Gibbs Free Energy 0.307541 Eh
Sum of electronic and zero-point Energies -1804.333886 Eh
Sum of electronic and thermal Energies -1804.303096 Eh
Sum of electronic and thermal Enthalpies -1804.302152 Eh
Sum of electronic and thermal Free Energies -1804.399923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2705 0.5402 6.1710 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6378 -216.5179 -200.5003 -3.8882 27.6382 -23.4694

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