GENERAL INFO

Title: 000225635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -938.002620661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 3.7046 1.2857 4.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1711 -128.8644 -136.1072 -2.5758 -8.2961 -4.0263

JOB |

Energies

Energy Value Units
SCF Done: -938.002689465 Eh
Zero-point correction 0.297458 Eh
Thermal correction to Energy 0.314814 Eh
Thermal correction to Enthalpy 0.315758 Eh
Thermal correction to Gibbs Free Energy 0.250990 Eh
Sum of electronic and zero-point Energies -937.705231 Eh
Sum of electronic and thermal Energies -937.687875 Eh
Sum of electronic and thermal Enthalpies -937.686931 Eh
Sum of electronic and thermal Free Energies -937.751699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 3.7046 -1.2964 4.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2930 -128.2479 -137.3592 2.7836 -6.5084 3.9225

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