GENERAL INFO

Title: 000279624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H20N2O3
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: -1564.57381277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1081 2.4514 0.1897 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5111 -204.5755 -206.0809 0.9510 -11.8885 1.1381

JOB |

Energies

Energy Value Units
SCF Done: -1564.57372194 Eh
Zero-point correction 0.427122 Eh
Thermal correction to Energy 0.454266 Eh
Thermal correction to Enthalpy 0.455210 Eh
Thermal correction to Gibbs Free Energy 0.367109 Eh
Sum of electronic and zero-point Energies -1564.146600 Eh
Sum of electronic and thermal Energies -1564.119456 Eh
Sum of electronic and thermal Enthalpies -1564.118512 Eh
Sum of electronic and thermal Free Energies -1564.206613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 2.4603 -0.0451 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6371 -203.9882 -204.1689 0.7180 -13.7259 0.0919

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