GENERAL INFO

Title: 000066508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1103.41343752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.3242 -0.0031 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3017 -130.0112 -140.0928 0.0106 -0.0941 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1103.41343752 Eh
Zero-point correction 0.283422 Eh
Thermal correction to Energy 0.302432 Eh
Thermal correction to Enthalpy 0.303376 Eh
Thermal correction to Gibbs Free Energy 0.235551 Eh
Sum of electronic and zero-point Energies -1103.130016 Eh
Sum of electronic and thermal Energies -1103.111006 Eh
Sum of electronic and thermal Enthalpies -1103.110061 Eh
Sum of electronic and thermal Free Energies -1103.177886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 2.3242 0.0034 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3017 -130.6453 -140.0927 -0.0135 -0.0903 0.0099

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