GENERAL INFO

Title: 000169159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102921
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: -1027.22745255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2294 -5.4782 -0.0012 5.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9954 -100.1878 -128.0153 -10.7959 -0.0073 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1027.22747049 Eh
Zero-point correction 0.272070 Eh
Thermal correction to Energy 0.291242 Eh
Thermal correction to Enthalpy 0.292186 Eh
Thermal correction to Gibbs Free Energy 0.225452 Eh
Sum of electronic and zero-point Energies -1026.955401 Eh
Sum of electronic and thermal Energies -1026.936228 Eh
Sum of electronic and thermal Enthalpies -1026.935284 Eh
Sum of electronic and thermal Free Energies -1027.002018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0771 5.5102 0.0012 5.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2510 -101.0015 -128.0158 12.6094 0.0069 -0.0012

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