GENERAL INFO

Title: 000186223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110589
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: -864.056175089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0775 2.7275 -0.0475 2.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3455 -115.2505 -133.6683 -0.9257 0.1139 -0.3076

JOB |

Energies

Energy Value Units
SCF Done: -864.056178525 Eh
Zero-point correction 0.313919 Eh
Thermal correction to Energy 0.331278 Eh
Thermal correction to Enthalpy 0.332222 Eh
Thermal correction to Gibbs Free Energy 0.269138 Eh
Sum of electronic and zero-point Energies -863.742259 Eh
Sum of electronic and thermal Energies -863.724901 Eh
Sum of electronic and thermal Enthalpies -863.723957 Eh
Sum of electronic and thermal Free Energies -863.787040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0803 2.7278 0.0010 2.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3540 -115.6174 -133.6738 1.0701 -0.0001 0.0005

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