GENERAL INFO

Title: 000271385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192500
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: -1065.14655012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1951 1.2695 3.8480 4.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3347 -132.9132 -132.0057 2.1475 8.2012 -5.8785

JOB |

Energies

Energy Value Units
SCF Done: -1065.14651359 Eh
Zero-point correction 0.277591 Eh
Thermal correction to Energy 0.295618 Eh
Thermal correction to Enthalpy 0.296562 Eh
Thermal correction to Gibbs Free Energy 0.229513 Eh
Sum of electronic and zero-point Energies -1064.868922 Eh
Sum of electronic and thermal Energies -1064.850895 Eh
Sum of electronic and thermal Enthalpies -1064.849951 Eh
Sum of electronic and thermal Free Energies -1064.917000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4036 -2.9836 -2.6414 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3144 -126.6041 -137.1324 7.7914 5.9288 -3.3179

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