GENERAL INFO

Title: 000285595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179195
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: -1050.12296585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7758 -7.1088 -1.2515 8.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8796 -145.4353 -138.8648 1.8057 -0.1421 0.2910

JOB |

Energies

Energy Value Units
SCF Done: -1050.12296117 Eh
Zero-point correction 0.296696 Eh
Thermal correction to Energy 0.316078 Eh
Thermal correction to Enthalpy 0.317022 Eh
Thermal correction to Gibbs Free Energy 0.246705 Eh
Sum of electronic and zero-point Energies -1049.826266 Eh
Sum of electronic and thermal Energies -1049.806883 Eh
Sum of electronic and thermal Enthalpies -1049.805939 Eh
Sum of electronic and thermal Free Energies -1049.876256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 -7.5038 -1.2195 8.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2151 -143.1392 -139.0719 5.8140 -0.5198 -0.2143

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