GENERAL INFO

Title: 000233053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO3
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: -1050.18288058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 0.3200 2.6186 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6846 -127.0372 -141.1053 -1.1433 0.5556 -1.3655

JOB |

Energies

Energy Value Units
SCF Done: -1050.18283307 Eh
Zero-point correction 0.297425 Eh
Thermal correction to Energy 0.316829 Eh
Thermal correction to Enthalpy 0.317773 Eh
Thermal correction to Gibbs Free Energy 0.246052 Eh
Sum of electronic and zero-point Energies -1049.885408 Eh
Sum of electronic and thermal Energies -1049.866004 Eh
Sum of electronic and thermal Enthalpies -1049.865060 Eh
Sum of electronic and thermal Free Energies -1049.936781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 0.0957 -2.6558 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7725 -126.9859 -141.1796 -0.0107 -0.2691 -0.0362

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