GENERAL INFO

Title: 000280264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174872
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: -1065.16719481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4451 1.0588 -3.7435 4.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1141 -130.7629 -111.5120 -0.1378 7.4401 0.3893

JOB |

Energies

Energy Value Units
SCF Done: -1065.16716592 Eh
Zero-point correction 0.277450 Eh
Thermal correction to Energy 0.297142 Eh
Thermal correction to Enthalpy 0.298086 Eh
Thermal correction to Gibbs Free Energy 0.225912 Eh
Sum of electronic and zero-point Energies -1064.889716 Eh
Sum of electronic and thermal Energies -1064.870024 Eh
Sum of electronic and thermal Enthalpies -1064.869080 Eh
Sum of electronic and thermal Free Energies -1064.941254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3522 3.9144 -0.2670 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5019 -111.7143 -131.2518 4.9393 -9.0128 3.2809

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