GENERAL INFO

Title: 000130232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -820.218764751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4023 1.8858 -0.2490 7.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3163 -102.3399 -118.4814 -7.7024 0.2030 1.3250

JOB |

Energies

Energy Value Units
SCF Done: -820.218762871 Eh
Zero-point correction 0.211448 Eh
Thermal correction to Energy 0.225555 Eh
Thermal correction to Enthalpy 0.226499 Eh
Thermal correction to Gibbs Free Energy 0.169566 Eh
Sum of electronic and zero-point Energies -820.007315 Eh
Sum of electronic and thermal Energies -819.993208 Eh
Sum of electronic and thermal Enthalpies -819.992263 Eh
Sum of electronic and thermal Free Energies -820.049197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4338 1.7750 -0.0161 7.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4002 -102.0416 -118.5325 -7.3328 0.0895 0.3080

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