GENERAL INFO

Title: 000224139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H26N2
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: -1342.70032943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1892 -0.0002 1.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2532 -198.6524 -179.6113 -0.0030 16.1480 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1342.70042979 Eh
Zero-point correction 0.483265 Eh
Thermal correction to Energy 0.509908 Eh
Thermal correction to Enthalpy 0.510852 Eh
Thermal correction to Gibbs Free Energy 0.423564 Eh
Sum of electronic and zero-point Energies -1342.217164 Eh
Sum of electronic and thermal Energies -1342.190522 Eh
Sum of electronic and thermal Enthalpies -1342.189578 Eh
Sum of electronic and thermal Free Energies -1342.276866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1890 0.0002 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5529 -198.6130 -181.3096 0.0025 17.1657 0.0020

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