GENERAL INFO

Title: 000283231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N
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: -942.483760520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 0.0054 -3.2121 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3671 -134.3649 -138.0655 0.1236 -0.0288 -0.1754

JOB |

Energies

Energy Value Units
SCF Done: -942.483683432 Eh
Zero-point correction 0.367674 Eh
Thermal correction to Energy 0.388595 Eh
Thermal correction to Enthalpy 0.389539 Eh
Thermal correction to Gibbs Free Energy 0.314905 Eh
Sum of electronic and zero-point Energies -942.116010 Eh
Sum of electronic and thermal Energies -942.095088 Eh
Sum of electronic and thermal Enthalpies -942.094144 Eh
Sum of electronic and thermal Free Energies -942.168779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0379 -3.2118 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2711 -134.4603 -138.1999 -0.0806 0.1575 0.0398

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