GENERAL INFO

Title: 000125713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 26 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1342.19057607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.3429 0.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
739.3875 -154.6970 -194.9728 10.6600 0.0079 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1342.19057716 Eh
Zero-point correction 0.484964 Eh
Thermal correction to Energy 0.512965 Eh
Thermal correction to Enthalpy 0.513909 Eh
Thermal correction to Gibbs Free Energy 0.421419 Eh
Sum of electronic and zero-point Energies -1341.705614 Eh
Sum of electronic and thermal Energies -1341.677612 Eh
Sum of electronic and thermal Enthalpies -1341.676668 Eh
Sum of electronic and thermal Free Energies -1341.769159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.3781 0.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
739.4117 -154.7213 -194.9702 9.5880 0.0006 -0.0001

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