GENERAL INFO

Title: 000291262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O5
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: -1140.38433490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 -2.5198 -1.1444 3.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6609 -128.0557 -133.6181 -11.6366 13.4612 -0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1140.38432394 Eh
Zero-point correction 0.282333 Eh
Thermal correction to Energy 0.302876 Eh
Thermal correction to Enthalpy 0.303820 Eh
Thermal correction to Gibbs Free Energy 0.230582 Eh
Sum of electronic and zero-point Energies -1140.101991 Eh
Sum of electronic and thermal Energies -1140.081448 Eh
Sum of electronic and thermal Enthalpies -1140.080504 Eh
Sum of electronic and thermal Free Energies -1140.153742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8704 2.9526 1.7542 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6731 -138.8250 -132.3179 23.6279 -7.7405 1.5436

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