GENERAL INFO

Title: 000266886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2O2
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: -1339.58215111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.4445 0.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9439 -181.0744 -177.5933 29.0925 0.0045 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1339.58215774 Eh
Zero-point correction 0.442003 Eh
Thermal correction to Energy 0.470278 Eh
Thermal correction to Enthalpy 0.471223 Eh
Thermal correction to Gibbs Free Energy 0.378435 Eh
Sum of electronic and zero-point Energies -1339.140154 Eh
Sum of electronic and thermal Energies -1339.111879 Eh
Sum of electronic and thermal Enthalpies -1339.110935 Eh
Sum of electronic and thermal Free Energies -1339.203723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4447 0.0000 0.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1542 -177.5094 -179.8625 0.0009 27.5729 0.0004

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