GENERAL INFO

Title: 000135581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -864.423369310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6229 -1.1734 0.0208 1.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8760 -87.0101 -122.8815 0.5064 -0.1324 -0.1307

JOB |

Energies

Energy Value Units
SCF Done: -864.423379582 Eh
Zero-point correction 0.327928 Eh
Thermal correction to Energy 0.345395 Eh
Thermal correction to Enthalpy 0.346340 Eh
Thermal correction to Gibbs Free Energy 0.282026 Eh
Sum of electronic and zero-point Energies -864.095451 Eh
Sum of electronic and thermal Energies -864.077984 Eh
Sum of electronic and thermal Enthalpies -864.077040 Eh
Sum of electronic and thermal Free Energies -864.141353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8775 -0.8188 0.0898 1.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8080 -87.1875 -122.8393 0.4038 0.0876 -1.2303

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