GENERAL INFO

Title: 000263129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N
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: -902.003089769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2751 -4.0093 -0.7870 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0525 -146.9268 -119.6231 -1.3097 -3.9498 4.2082

JOB |

Energies

Energy Value Units
SCF Done: -902.003102980 Eh
Zero-point correction 0.316639 Eh
Thermal correction to Energy 0.335603 Eh
Thermal correction to Enthalpy 0.336547 Eh
Thermal correction to Gibbs Free Energy 0.267485 Eh
Sum of electronic and zero-point Energies -901.686464 Eh
Sum of electronic and thermal Energies -901.667500 Eh
Sum of electronic and thermal Enthalpies -901.666556 Eh
Sum of electronic and thermal Free Energies -901.735617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0930 4.1234 -0.3483 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9309 -146.0454 -120.8895 -0.7302 4.0941 -6.8760

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