GENERAL INFO

Title: 000260550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159446
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: -864.017570715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4346 0.4474 0.0473 5.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4402 -117.9351 -132.9747 1.8090 2.0716 7.7339

JOB |

Energies

Energy Value Units
SCF Done: -864.017591122 Eh
Zero-point correction 0.313577 Eh
Thermal correction to Energy 0.331400 Eh
Thermal correction to Enthalpy 0.332344 Eh
Thermal correction to Gibbs Free Energy 0.267357 Eh
Sum of electronic and zero-point Energies -863.704015 Eh
Sum of electronic and thermal Energies -863.686191 Eh
Sum of electronic and thermal Enthalpies -863.685247 Eh
Sum of electronic and thermal Free Energies -863.750234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4527 -0.1173 0.0261 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7040 -115.8589 -135.1739 -0.4576 -2.0537 4.5579

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