GENERAL INFO

Title: 000288926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20N2
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: -1148.82076690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5193 -1.0016 -0.1042 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8260 -150.3952 -169.9576 -0.3516 -0.9850 6.3578

JOB |

Energies

Energy Value Units
SCF Done: -1148.82062466 Eh
Zero-point correction 0.386970 Eh
Thermal correction to Energy 0.409714 Eh
Thermal correction to Enthalpy 0.410658 Eh
Thermal correction to Gibbs Free Energy 0.331635 Eh
Sum of electronic and zero-point Energies -1148.433655 Eh
Sum of electronic and thermal Energies -1148.410911 Eh
Sum of electronic and thermal Enthalpies -1148.409966 Eh
Sum of electronic and thermal Free Energies -1148.488989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5262 -0.9860 0.0721 2.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9282 -148.9334 -171.4412 -0.4039 -0.6426 3.0770

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