GENERAL INFO

Title: 000147573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -896.585886719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 0.6777 -1.2925 1.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6350 -104.2123 -130.7828 2.9923 4.4349 -6.4337

JOB |

Energies

Energy Value Units
SCF Done: -896.585866708 Eh
Zero-point correction 0.237731 Eh
Thermal correction to Energy 0.252378 Eh
Thermal correction to Enthalpy 0.253322 Eh
Thermal correction to Gibbs Free Energy 0.196036 Eh
Sum of electronic and zero-point Energies -896.348135 Eh
Sum of electronic and thermal Energies -896.333489 Eh
Sum of electronic and thermal Enthalpies -896.332545 Eh
Sum of electronic and thermal Free Energies -896.389831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1346 0.6873 1.2845 1.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8473 -103.9191 -130.9829 -3.3069 4.5010 5.9018

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