GENERAL INFO

Title: 000263355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H19NO2
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: -1281.88864815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2679 2.2649 -3.6589 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3140 -175.8995 -183.2034 0.8962 -0.7090 20.0270

JOB |

Energies

Energy Value Units
SCF Done: -1281.88858377 Eh
Zero-point correction 0.384673 Eh
Thermal correction to Energy 0.409142 Eh
Thermal correction to Enthalpy 0.410086 Eh
Thermal correction to Gibbs Free Energy 0.329732 Eh
Sum of electronic and zero-point Energies -1281.503910 Eh
Sum of electronic and thermal Energies -1281.479442 Eh
Sum of electronic and thermal Enthalpies -1281.478497 Eh
Sum of electronic and thermal Free Energies -1281.558852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5931 1.5579 3.8093 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9903 -169.3910 -189.0949 -2.6199 -4.3394 -17.4439

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