GENERAL INFO

Title: 000255055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156848
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: -937.002997341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9577 -7.0417 -1.1984 8.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2900 -135.3954 -124.7837 6.1319 -0.0066 -4.2239

JOB |

Energies

Energy Value Units
SCF Done: -937.003022098 Eh
Zero-point correction 0.286402 Eh
Thermal correction to Energy 0.305035 Eh
Thermal correction to Enthalpy 0.305979 Eh
Thermal correction to Gibbs Free Energy 0.238079 Eh
Sum of electronic and zero-point Energies -936.716621 Eh
Sum of electronic and thermal Energies -936.697987 Eh
Sum of electronic and thermal Enthalpies -936.697043 Eh
Sum of electronic and thermal Free Energies -936.764943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1665 -6.7358 1.9892 8.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9945 -133.9384 -126.3870 -6.1885 1.8989 5.6634

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