GENERAL INFO

Title: 000282849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N
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: -632.091879055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7357 -2.3326 -0.0014 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4036 -94.3511 -90.8409 3.8531 0.0027 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -632.091881754 Eh
Zero-point correction 0.212038 Eh
Thermal correction to Energy 0.222935 Eh
Thermal correction to Enthalpy 0.223880 Eh
Thermal correction to Gibbs Free Energy 0.174696 Eh
Sum of electronic and zero-point Energies -631.879844 Eh
Sum of electronic and thermal Energies -631.868946 Eh
Sum of electronic and thermal Enthalpies -631.868002 Eh
Sum of electronic and thermal Free Energies -631.917186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 -2.3353 0.0009 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3946 -94.4618 -90.8410 3.8272 -0.0009 0.0049

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