GENERAL INFO

Title: 000280492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N2O3
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: -1413.58444284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3656 5.9689 -0.2843 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4005 -177.0509 -182.2530 7.8102 -0.0296 4.1483

JOB |

Energies

Energy Value Units
SCF Done: -1413.58443144 Eh
Zero-point correction 0.427636 Eh
Thermal correction to Energy 0.455271 Eh
Thermal correction to Enthalpy 0.456215 Eh
Thermal correction to Gibbs Free Energy 0.367173 Eh
Sum of electronic and zero-point Energies -1413.156796 Eh
Sum of electronic and thermal Energies -1413.129160 Eh
Sum of electronic and thermal Enthalpies -1413.128216 Eh
Sum of electronic and thermal Free Energies -1413.217259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 5.9187 -0.2307 6.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7889 -177.7642 -181.4731 -8.0273 0.9623 -4.2793

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