GENERAL INFO

Title: 000139131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 3
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: -949.578212217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 -1.2421 -0.0598 1.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8055 -124.7611 -122.0158 0.1412 8.4594 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -949.578214761 Eh
Zero-point correction 0.220424 Eh
Thermal correction to Energy 0.237428 Eh
Thermal correction to Enthalpy 0.238372 Eh
Thermal correction to Gibbs Free Energy 0.171959 Eh
Sum of electronic and zero-point Energies -949.357790 Eh
Sum of electronic and thermal Energies -949.340787 Eh
Sum of electronic and thermal Enthalpies -949.339843 Eh
Sum of electronic and thermal Free Energies -949.406256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -1.2436 -0.0141 1.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2105 -125.1864 -122.6071 0.0175 6.6208 0.0321

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