GENERAL INFO

Title: 000025291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1
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: -1018.66495052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3461 2.1411 0.1383 2.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3297 -135.5360 -160.4157 -3.4595 0.2535 2.1284

JOB |

Energies

Energy Value Units
SCF Done: -1018.66499352 Eh
Zero-point correction 0.383481 Eh
Thermal correction to Energy 0.403946 Eh
Thermal correction to Enthalpy 0.404891 Eh
Thermal correction to Gibbs Free Energy 0.334300 Eh
Sum of electronic and zero-point Energies -1018.281513 Eh
Sum of electronic and thermal Energies -1018.261047 Eh
Sum of electronic and thermal Enthalpies -1018.260103 Eh
Sum of electronic and thermal Free Energies -1018.330693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4281 2.0833 -0.1879 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8040 -135.8586 -160.2816 3.9585 0.1788 -2.8067

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