GENERAL INFO

Title: 000292226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O2
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: -1340.71482795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1421 1.5609 4.4752 13.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0963 -137.6711 -191.0555 -9.3491 -29.2732 8.3629

JOB |

Energies

Energy Value Units
SCF Done: -1340.71487225 Eh
Zero-point correction 0.464477 Eh
Thermal correction to Energy 0.494127 Eh
Thermal correction to Enthalpy 0.495072 Eh
Thermal correction to Gibbs Free Energy 0.401491 Eh
Sum of electronic and zero-point Energies -1340.250396 Eh
Sum of electronic and thermal Energies -1340.220745 Eh
Sum of electronic and thermal Enthalpies -1340.219801 Eh
Sum of electronic and thermal Free Energies -1340.313381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1258 1.5336 -4.5305 13.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8354 -135.2023 -193.6700 11.9099 -27.3242 -1.2698

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