GENERAL INFO

Title: 000256041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.11162838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6867 -0.3833 1.0483 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6773 -128.1569 -117.5347 0.8583 5.7314 0.5895

JOB |

Energies

Energy Value Units
SCF Done: -1027.11163839 Eh
Zero-point correction 0.270858 Eh
Thermal correction to Energy 0.288071 Eh
Thermal correction to Enthalpy 0.289015 Eh
Thermal correction to Gibbs Free Energy 0.222247 Eh
Sum of electronic and zero-point Energies -1026.840780 Eh
Sum of electronic and thermal Energies -1026.823567 Eh
Sum of electronic and thermal Enthalpies -1026.822623 Eh
Sum of electronic and thermal Free Energies -1026.889391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 0.5421 0.9723 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5640 -121.0773 -124.6252 4.9443 3.1786 5.1559

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