GENERAL INFO

Title: 000283493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4
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: -1065.27786418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5238 1.4887 -4.5745 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9971 -140.3514 -128.9163 8.9659 15.0375 -6.3037

JOB |

Energies

Energy Value Units
SCF Done: -1065.27785541 Eh
Zero-point correction 0.281542 Eh
Thermal correction to Energy 0.298967 Eh
Thermal correction to Enthalpy 0.299911 Eh
Thermal correction to Gibbs Free Energy 0.235663 Eh
Sum of electronic and zero-point Energies -1064.996314 Eh
Sum of electronic and thermal Energies -1064.978888 Eh
Sum of electronic and thermal Enthalpies -1064.977944 Eh
Sum of electronic and thermal Free Energies -1065.042193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4575 -1.5233 4.6422 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4514 -140.3022 -129.2664 -9.0538 -14.6435 -5.8312

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