GENERAL INFO

Title: 000244710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO2
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: -936.913285175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2289 -1.2260 -1.8940 5.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4954 -116.1583 -120.1037 -3.9600 -7.9184 -1.1290

JOB |

Energies

Energy Value Units
SCF Done: -936.913310613 Eh
Zero-point correction 0.287072 Eh
Thermal correction to Energy 0.304978 Eh
Thermal correction to Enthalpy 0.305922 Eh
Thermal correction to Gibbs Free Energy 0.238001 Eh
Sum of electronic and zero-point Energies -936.626239 Eh
Sum of electronic and thermal Energies -936.608333 Eh
Sum of electronic and thermal Enthalpies -936.607388 Eh
Sum of electronic and thermal Free Energies -936.675310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2385 -1.2187 1.8725 5.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0307 -116.1000 -120.1100 3.6363 -7.8487 1.1374

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