GENERAL INFO

Title: 000077017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 N 3 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: -1537.21252338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -0.0023 -0.0012 0.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1438 -163.0936 -192.2535 -0.0846 -0.0307 -0.0942

JOB |

Energies

Energy Value Units
SCF Done: -1537.21247663 Eh
Zero-point correction 0.340174 Eh
Thermal correction to Energy 0.367768 Eh
Thermal correction to Enthalpy 0.368712 Eh
Thermal correction to Gibbs Free Energy 0.275686 Eh
Sum of electronic and zero-point Energies -1536.872303 Eh
Sum of electronic and thermal Energies -1536.844709 Eh
Sum of electronic and thermal Enthalpies -1536.843765 Eh
Sum of electronic and thermal Free Energies -1536.936791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.0031 -0.0012 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0485 -163.1924 -192.2533 -0.0480 0.0803 -0.0008

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