GENERAL INFO

Title: 000152071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99010
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: -896.601215681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5658 3.5270 -0.0002 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6749 -110.9734 -126.1216 6.4409 -0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -896.601215502 Eh
Zero-point correction 0.238770 Eh
Thermal correction to Energy 0.253938 Eh
Thermal correction to Enthalpy 0.254882 Eh
Thermal correction to Gibbs Free Energy 0.196038 Eh
Sum of electronic and zero-point Energies -896.362446 Eh
Sum of electronic and thermal Energies -896.347277 Eh
Sum of electronic and thermal Enthalpies -896.346333 Eh
Sum of electronic and thermal Free Energies -896.405178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6071 3.5083 0.0002 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5106 -110.6595 -126.1217 -6.2469 -0.0014 -0.0002

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