GENERAL INFO

Title: 000150767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 N 1 O 1
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: -782.056327128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2985 2.8731 -0.4407 4.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1224 -106.3935 -114.9700 16.2662 -2.5161 2.3128

JOB |

Energies

Energy Value Units
SCF Done: -782.056309207 Eh
Zero-point correction 0.202529 Eh
Thermal correction to Energy 0.216162 Eh
Thermal correction to Enthalpy 0.217106 Eh
Thermal correction to Gibbs Free Energy 0.162029 Eh
Sum of electronic and zero-point Energies -781.853781 Eh
Sum of electronic and thermal Energies -781.840147 Eh
Sum of electronic and thermal Enthalpies -781.839203 Eh
Sum of electronic and thermal Free Energies -781.894280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4572 -2.6812 -0.4349 4.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8210 -104.5896 -114.9724 17.0050 2.7873 -2.1294

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