GENERAL INFO

Title: 000287129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.617496891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 -0.5239 0.0568 1.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6354 -101.5045 -129.9668 -0.0343 0.6156 -2.6143

JOB |

Energies

Energy Value Units
SCF Done: -860.617465127 Eh
Zero-point correction 0.261104 Eh
Thermal correction to Energy 0.276863 Eh
Thermal correction to Enthalpy 0.277808 Eh
Thermal correction to Gibbs Free Energy 0.216478 Eh
Sum of electronic and zero-point Energies -860.356361 Eh
Sum of electronic and thermal Energies -860.340602 Eh
Sum of electronic and thermal Enthalpies -860.339658 Eh
Sum of electronic and thermal Free Energies -860.400987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0937 0.4608 0.0259 1.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5390 -101.2626 -130.2134 -0.3118 0.0446 -0.2641

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