GENERAL INFO

Title: 000280868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.801611586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 -0.8790 -0.2943 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8882 -101.8446 -130.1672 2.9195 0.7252 0.9107

JOB |

Energies

Energy Value Units
SCF Done: -824.801613341 Eh
Zero-point correction 0.288717 Eh
Thermal correction to Energy 0.303773 Eh
Thermal correction to Enthalpy 0.304717 Eh
Thermal correction to Gibbs Free Energy 0.246873 Eh
Sum of electronic and zero-point Energies -824.512896 Eh
Sum of electronic and thermal Energies -824.497840 Eh
Sum of electronic and thermal Enthalpies -824.496896 Eh
Sum of electronic and thermal Free Energies -824.554741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9183 0.8832 -0.2922 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8496 -101.8189 -130.1783 2.9355 -0.6952 -0.7960

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