GENERAL INFO

Title: 000231296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140197
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: -936.999491564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7105 -0.0057 1.2854 1.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7904 -116.1925 -123.3454 0.1624 -2.4779 3.8643

JOB |

Energies

Energy Value Units
SCF Done: -936.999452119 Eh
Zero-point correction 0.286598 Eh
Thermal correction to Energy 0.304653 Eh
Thermal correction to Enthalpy 0.305598 Eh
Thermal correction to Gibbs Free Energy 0.239003 Eh
Sum of electronic and zero-point Energies -936.712854 Eh
Sum of electronic and thermal Energies -936.694799 Eh
Sum of electronic and thermal Enthalpies -936.693855 Eh
Sum of electronic and thermal Free Energies -936.760449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3603 -0.9121 -1.0932 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3545 -113.6554 -125.2904 0.0730 -0.9505 1.3891

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