GENERAL INFO

Title: 000154825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 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: -971.748322826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3963 10.1247 0.0018 10.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6939 -129.0670 -128.3199 2.7714 -0.0241 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -971.748323781 Eh
Zero-point correction 0.242137 Eh
Thermal correction to Energy 0.258461 Eh
Thermal correction to Enthalpy 0.259405 Eh
Thermal correction to Gibbs Free Energy 0.197580 Eh
Sum of electronic and zero-point Energies -971.506187 Eh
Sum of electronic and thermal Energies -971.489863 Eh
Sum of electronic and thermal Enthalpies -971.488919 Eh
Sum of electronic and thermal Free Energies -971.550744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7261 -10.0081 0.0018 10.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7220 -128.7420 -128.3198 4.0756 0.0246 -0.0073

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