GENERAL INFO

Title: 000276837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17N
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: -978.221033244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3658 -1.9340 0.6458 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2850 -134.2188 -140.6372 -3.0274 0.4198 -11.4084

JOB |

Energies

Energy Value Units
SCF Done: -978.221062400 Eh
Zero-point correction 0.332218 Eh
Thermal correction to Energy 0.350830 Eh
Thermal correction to Enthalpy 0.351774 Eh
Thermal correction to Gibbs Free Energy 0.285345 Eh
Sum of electronic and zero-point Energies -977.888844 Eh
Sum of electronic and thermal Energies -977.870232 Eh
Sum of electronic and thermal Enthalpies -977.869288 Eh
Sum of electronic and thermal Free Energies -977.935718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 2.0113 -0.4344 2.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6678 -125.4819 -149.0888 -2.9674 0.2092 2.5674

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