GENERAL INFO

Title: 000146078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 N 2
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: -1148.81030899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2064 -3.2457 -0.3494 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7789 -153.7348 -165.5172 0.0640 4.8539 6.2742

JOB |

Energies

Energy Value Units
SCF Done: -1148.81031610 Eh
Zero-point correction 0.386323 Eh
Thermal correction to Energy 0.409289 Eh
Thermal correction to Enthalpy 0.410233 Eh
Thermal correction to Gibbs Free Energy 0.332330 Eh
Sum of electronic and zero-point Energies -1148.423993 Eh
Sum of electronic and thermal Energies -1148.401027 Eh
Sum of electronic and thermal Enthalpies -1148.400083 Eh
Sum of electronic and thermal Free Energies -1148.477987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6252 3.0760 -0.0926 3.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3433 -153.2339 -166.6683 -0.3371 -4.4913 -4.8940

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