GENERAL INFO

Title: 000241423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -864.052788609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8733 -2.5421 0.0045 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5401 -114.6639 -134.5154 -1.4314 -0.1980 0.1994

JOB |

Energies

Energy Value Units
SCF Done: -864.052822347 Eh
Zero-point correction 0.317127 Eh
Thermal correction to Energy 0.333058 Eh
Thermal correction to Enthalpy 0.334003 Eh
Thermal correction to Gibbs Free Energy 0.274345 Eh
Sum of electronic and zero-point Energies -863.735696 Eh
Sum of electronic and thermal Energies -863.719764 Eh
Sum of electronic and thermal Enthalpies -863.718820 Eh
Sum of electronic and thermal Free Energies -863.778478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9672 -2.5077 -0.0048 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7867 -114.9007 -134.5158 1.9309 -0.1705 -0.1966

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