GENERAL INFO

Title: 000292294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO4
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: -1125.37940498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -1.0772 -1.4358 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9336 -154.3715 -142.3012 -31.4538 -9.0267 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -1125.37941242 Eh
Zero-point correction 0.302809 Eh
Thermal correction to Energy 0.322792 Eh
Thermal correction to Enthalpy 0.323736 Eh
Thermal correction to Gibbs Free Energy 0.253736 Eh
Sum of electronic and zero-point Energies -1125.076603 Eh
Sum of electronic and thermal Energies -1125.056621 Eh
Sum of electronic and thermal Enthalpies -1125.055677 Eh
Sum of electronic and thermal Free Energies -1125.125676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 1.3034 1.2022 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2779 -150.8954 -143.3125 32.6313 2.6298 4.6891

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