GENERAL INFO

Title: 000244987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.071569969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2679 -2.7380 1.2146 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5123 -132.4409 -128.2635 2.4171 3.4317 1.3933

JOB |

Energies

Energy Value Units
SCF Done: -975.071526248 Eh
Zero-point correction 0.293540 Eh
Thermal correction to Energy 0.311656 Eh
Thermal correction to Enthalpy 0.312600 Eh
Thermal correction to Gibbs Free Energy 0.246524 Eh
Sum of electronic and zero-point Energies -974.777986 Eh
Sum of electronic and thermal Energies -974.759871 Eh
Sum of electronic and thermal Enthalpies -974.758926 Eh
Sum of electronic and thermal Free Energies -974.825002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4358 2.7147 0.9012 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4416 -132.3574 -128.3342 2.9308 -3.0836 -1.1267

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