GENERAL INFO

Title: 000255023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156880
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: -824.774894817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 0.3655 1.5188 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1672 -113.7961 -119.9277 2.1027 2.1869 8.1237

JOB |

Energies

Energy Value Units
SCF Done: -824.774873198 Eh
Zero-point correction 0.285966 Eh
Thermal correction to Energy 0.302148 Eh
Thermal correction to Enthalpy 0.303092 Eh
Thermal correction to Gibbs Free Energy 0.242458 Eh
Sum of electronic and zero-point Energies -824.488907 Eh
Sum of electronic and thermal Energies -824.472725 Eh
Sum of electronic and thermal Enthalpies -824.471781 Eh
Sum of electronic and thermal Free Energies -824.532416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 0.8150 1.3772 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7619 -109.6345 -123.6695 2.7317 1.1110 5.5710

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