GENERAL INFO

Title: 000287808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H26N2
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: -1266.53681006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9772 -1.2279 -1.0980 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8391 -181.8164 -179.9191 5.0426 7.0374 3.3535

JOB |

Energies

Energy Value Units
SCF Done: -1266.53682836 Eh
Zero-point correction 0.471086 Eh
Thermal correction to Energy 0.497536 Eh
Thermal correction to Enthalpy 0.498481 Eh
Thermal correction to Gibbs Free Energy 0.410976 Eh
Sum of electronic and zero-point Energies -1266.065742 Eh
Sum of electronic and thermal Energies -1266.039292 Eh
Sum of electronic and thermal Enthalpies -1266.038348 Eh
Sum of electronic and thermal Free Energies -1266.125852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0446 -0.6874 1.4044 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2535 -184.2908 -175.9932 0.3906 8.8462 0.1670

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