GENERAL INFO

Title: 000106771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1339.55144072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1994 -1.6932 5.6788 6.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0852 -176.2965 -187.5670 6.6254 9.1432 -3.9934

JOB |

Energies

Energy Value Units
SCF Done: -1339.55140645 Eh
Zero-point correction 0.442992 Eh
Thermal correction to Energy 0.470657 Eh
Thermal correction to Enthalpy 0.471601 Eh
Thermal correction to Gibbs Free Energy 0.382699 Eh
Sum of electronic and zero-point Energies -1339.108414 Eh
Sum of electronic and thermal Energies -1339.080749 Eh
Sum of electronic and thermal Enthalpies -1339.079805 Eh
Sum of electronic and thermal Free Energies -1339.168708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4233 -0.7802 -5.7472 6.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1844 -178.0721 -187.5712 -0.2725 8.3151 6.3831

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