GENERAL INFO

Title: 000015151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 17 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: -1130.48985087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 1.9002 0.0045 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5968 -138.9221 -176.9645 -2.6022 -0.0703 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1130.48985598 Eh
Zero-point correction 0.357880 Eh
Thermal correction to Energy 0.377934 Eh
Thermal correction to Enthalpy 0.378879 Eh
Thermal correction to Gibbs Free Energy 0.309960 Eh
Sum of electronic and zero-point Energies -1130.131976 Eh
Sum of electronic and thermal Energies -1130.111922 Eh
Sum of electronic and thermal Enthalpies -1130.110977 Eh
Sum of electronic and thermal Free Energies -1130.179896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0544 1.9004 -0.0042 1.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5750 -139.0348 -176.9646 2.5369 0.0076 -0.0084

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