GENERAL INFO

Title: 000258268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26N2
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: -1228.47600902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2368 0.4440 -0.4846 0.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2088 -177.0581 -173.5635 9.4397 3.1080 2.8259

JOB |

Energies

Energy Value Units
SCF Done: -1228.47602468 Eh
Zero-point correction 0.463141 Eh
Thermal correction to Energy 0.490041 Eh
Thermal correction to Enthalpy 0.490986 Eh
Thermal correction to Gibbs Free Energy 0.399197 Eh
Sum of electronic and zero-point Energies -1228.012884 Eh
Sum of electronic and thermal Energies -1227.985983 Eh
Sum of electronic and thermal Enthalpies -1227.985039 Eh
Sum of electronic and thermal Free Energies -1228.076828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -0.6200 0.3113 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2274 -179.6036 -173.0436 4.5255 -2.9098 -0.2803

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