GENERAL INFO

Title: 000192238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -897.730866383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9061 -4.2946 -0.1149 5.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9827 -122.1003 -128.5236 12.6969 0.5328 0.1273

JOB |

Energies

Energy Value Units
SCF Done: -897.730866960 Eh
Zero-point correction 0.257760 Eh
Thermal correction to Energy 0.274840 Eh
Thermal correction to Enthalpy 0.275784 Eh
Thermal correction to Gibbs Free Energy 0.210514 Eh
Sum of electronic and zero-point Energies -897.473107 Eh
Sum of electronic and thermal Energies -897.456027 Eh
Sum of electronic and thermal Enthalpies -897.455083 Eh
Sum of electronic and thermal Free Energies -897.520353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 -4.2678 0.0038 5.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1497 -121.6351 -128.5263 -12.9297 0.0092 0.0306

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