GENERAL INFO

Title: 000227382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143250
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: -1140.27454516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1142 0.9972 -2.1915 8.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5725 -120.5870 -140.5222 -15.1576 0.9848 -0.4139

JOB |

Energies

Energy Value Units
SCF Done: -1140.27454839 Eh
Zero-point correction 0.279215 Eh
Thermal correction to Energy 0.300330 Eh
Thermal correction to Enthalpy 0.301274 Eh
Thermal correction to Gibbs Free Energy 0.227587 Eh
Sum of electronic and zero-point Energies -1139.995333 Eh
Sum of electronic and thermal Energies -1139.974218 Eh
Sum of electronic and thermal Enthalpies -1139.973274 Eh
Sum of electronic and thermal Free Energies -1140.046962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1050 1.0948 -2.1796 8.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4905 -120.2219 -140.4385 -14.2730 0.0144 0.8855

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