GENERAL INFO

Title: 000095052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -860.683978308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 -2.6615 1.2252 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7279 -118.4424 -123.2021 2.6274 2.4431 0.4311

JOB |

Energies

Energy Value Units
SCF Done: -860.683978383 Eh
Zero-point correction 0.262608 Eh
Thermal correction to Energy 0.278116 Eh
Thermal correction to Enthalpy 0.279060 Eh
Thermal correction to Gibbs Free Energy 0.219235 Eh
Sum of electronic and zero-point Energies -860.421370 Eh
Sum of electronic and thermal Energies -860.405863 Eh
Sum of electronic and thermal Enthalpies -860.404918 Eh
Sum of electronic and thermal Free Energies -860.464743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 2.6524 1.2388 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7399 -118.4232 -123.2410 2.4620 -2.3147 -0.3909

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