GENERAL INFO

Title: 000271747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171812
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: -936.991544010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6322 -4.9054 -2.3954 5.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1351 -122.7660 -116.5336 -1.2843 -4.2836 1.3230

JOB |

Energies

Energy Value Units
SCF Done: -936.991552889 Eh
Zero-point correction 0.286368 Eh
Thermal correction to Energy 0.304537 Eh
Thermal correction to Enthalpy 0.305481 Eh
Thermal correction to Gibbs Free Energy 0.238754 Eh
Sum of electronic and zero-point Energies -936.705184 Eh
Sum of electronic and thermal Energies -936.687016 Eh
Sum of electronic and thermal Enthalpies -936.686072 Eh
Sum of electronic and thermal Free Energies -936.752799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 5.3450 1.6330 5.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2809 -122.6604 -117.6161 1.5167 3.8408 2.0210

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