GENERAL INFO

Title: 000279591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.58795965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7179 -2.7608 3.0988 7.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7025 -129.9521 -143.6073 6.2489 -7.0778 10.9096

JOB |

Energies

Energy Value Units
SCF Done: -1142.58791991 Eh
Zero-point correction 0.309809 Eh
Thermal correction to Energy 0.331945 Eh
Thermal correction to Enthalpy 0.332889 Eh
Thermal correction to Gibbs Free Energy 0.256611 Eh
Sum of electronic and zero-point Energies -1142.278111 Eh
Sum of electronic and thermal Energies -1142.255975 Eh
Sum of electronic and thermal Enthalpies -1142.255031 Eh
Sum of electronic and thermal Free Energies -1142.331309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3514 4.3795 -1.6859 7.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6955 -141.8018 -133.7637 -10.0026 2.1049 12.5393

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