GENERAL INFO

Title: 000186664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112382
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: -1130.47259089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7739 1.9231 0.4540 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5795 -145.6248 -173.0208 4.8982 -0.8082 0.6220

JOB |

Energies

Energy Value Units
SCF Done: -1130.47261653 Eh
Zero-point correction 0.357180 Eh
Thermal correction to Energy 0.377191 Eh
Thermal correction to Enthalpy 0.378135 Eh
Thermal correction to Gibbs Free Energy 0.310142 Eh
Sum of electronic and zero-point Energies -1130.115437 Eh
Sum of electronic and thermal Energies -1130.095425 Eh
Sum of electronic and thermal Enthalpies -1130.094481 Eh
Sum of electronic and thermal Free Energies -1130.162474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 1.9599 0.4510 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2770 -146.0018 -173.0401 4.8057 -0.5617 0.7161

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