GENERAL INFO

Title: 000224074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.782579738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1148 3.8741 -0.0471 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3209 -128.4444 -130.0811 -20.3145 0.2017 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -973.782584439 Eh
Zero-point correction 0.270436 Eh
Thermal correction to Energy 0.287208 Eh
Thermal correction to Enthalpy 0.288153 Eh
Thermal correction to Gibbs Free Energy 0.224885 Eh
Sum of electronic and zero-point Energies -973.512148 Eh
Sum of electronic and thermal Energies -973.495376 Eh
Sum of electronic and thermal Enthalpies -973.494432 Eh
Sum of electronic and thermal Free Energies -973.557700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0882 3.9162 0.0011 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6237 -128.4902 -130.0802 -20.1062 -0.0079 -0.0010

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