GENERAL INFO

Title: 000265522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N
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: -827.166457441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0507 -0.0715 0.7521 1.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3573 -110.3039 -130.5225 -0.2101 2.3715 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -827.166459463 Eh
Zero-point correction 0.333863 Eh
Thermal correction to Energy 0.349803 Eh
Thermal correction to Enthalpy 0.350747 Eh
Thermal correction to Gibbs Free Energy 0.290639 Eh
Sum of electronic and zero-point Energies -826.832596 Eh
Sum of electronic and thermal Energies -826.816656 Eh
Sum of electronic and thermal Enthalpies -826.815712 Eh
Sum of electronic and thermal Free Energies -826.875820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0528 0.0735 0.7488 1.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6575 -110.3036 -130.5457 -0.2056 -2.1876 0.0459

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