GENERAL INFO

Title: 000276105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172871
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: -1148.79703906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -1.8404 -0.0010 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1697 -169.0812 -145.4088 -3.0540 -0.0092 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1148.79702637 Eh
Zero-point correction 0.385319 Eh
Thermal correction to Energy 0.405210 Eh
Thermal correction to Enthalpy 0.406154 Eh
Thermal correction to Gibbs Free Energy 0.335315 Eh
Sum of electronic and zero-point Energies -1148.411707 Eh
Sum of electronic and thermal Energies -1148.391816 Eh
Sum of electronic and thermal Enthalpies -1148.390872 Eh
Sum of electronic and thermal Free Energies -1148.461712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3186 1.8902 0.0010 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1063 -169.2481 -145.4089 2.6142 0.0080 -0.0037

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