GENERAL INFO

Title: 000002161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 4
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: -1027.27564177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6646 1.5380 -0.0116 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3310 -126.0156 -129.7103 4.9696 0.3288 -0.0333

JOB |

Energies

Energy Value Units
SCF Done: -1027.27564005 Eh
Zero-point correction 0.272579 Eh
Thermal correction to Energy 0.291514 Eh
Thermal correction to Enthalpy 0.292458 Eh
Thermal correction to Gibbs Free Energy 0.225508 Eh
Sum of electronic and zero-point Energies -1027.003061 Eh
Sum of electronic and thermal Energies -1026.984126 Eh
Sum of electronic and thermal Enthalpies -1026.983182 Eh
Sum of electronic and thermal Free Energies -1027.050132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6452 1.5463 0.0039 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4861 -125.7105 -129.7155 -5.3094 0.0101 0.0041

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