GENERAL INFO

Title: 000149183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 N 1 O 2
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: -895.316113890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4612 2.7205 0.0007 7.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7652 -102.4084 -123.9209 -15.3123 -0.0026 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -895.316105357 Eh
Zero-point correction 0.217436 Eh
Thermal correction to Energy 0.231287 Eh
Thermal correction to Enthalpy 0.232231 Eh
Thermal correction to Gibbs Free Energy 0.177015 Eh
Sum of electronic and zero-point Energies -895.098669 Eh
Sum of electronic and thermal Energies -895.084818 Eh
Sum of electronic and thermal Enthalpies -895.083874 Eh
Sum of electronic and thermal Free Energies -895.139091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5624 2.4256 0.0007 7.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8158 -101.0876 -123.9212 -13.7638 -0.0026 -0.0008

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