GENERAL INFO

Title: 000095461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -863.986520256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9518 -0.0004 0.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8557 -102.7951 -140.3353 0.0006 -0.5193 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -863.986520401 Eh
Zero-point correction 0.311457 Eh
Thermal correction to Energy 0.329769 Eh
Thermal correction to Enthalpy 0.330713 Eh
Thermal correction to Gibbs Free Energy 0.261333 Eh
Sum of electronic and zero-point Energies -863.675064 Eh
Sum of electronic and thermal Energies -863.656751 Eh
Sum of electronic and thermal Enthalpies -863.655807 Eh
Sum of electronic and thermal Free Energies -863.725188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9518 0.0000 0.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8486 -102.7885 -140.3425 0.0000 0.0818 -0.0329

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