GENERAL INFO

Title: 000044272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 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: -823.571885022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5694 2.8649 -2.6741 4.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7068 -117.7777 -130.3160 -10.2938 8.7100 14.7028

JOB |

Energies

Energy Value Units
SCF Done: -823.571872604 Eh
Zero-point correction 0.263912 Eh
Thermal correction to Energy 0.279493 Eh
Thermal correction to Enthalpy 0.280437 Eh
Thermal correction to Gibbs Free Energy 0.220189 Eh
Sum of electronic and zero-point Energies -823.307960 Eh
Sum of electronic and thermal Energies -823.292379 Eh
Sum of electronic and thermal Enthalpies -823.291435 Eh
Sum of electronic and thermal Free Energies -823.351683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5922 -2.7395 -2.7894 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8561 -116.3504 -131.6061 -10.0037 -9.1223 -14.1440

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