GENERAL INFO

Title: 000224151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131193
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: -938.009347652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4395 -3.4100 -0.4136 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3935 -121.7264 -141.6893 2.2530 1.8061 -1.8466

JOB |

Energies

Energy Value Units
SCF Done: -938.009349015 Eh
Zero-point correction 0.297220 Eh
Thermal correction to Energy 0.314595 Eh
Thermal correction to Enthalpy 0.315539 Eh
Thermal correction to Gibbs Free Energy 0.250375 Eh
Sum of electronic and zero-point Energies -937.712129 Eh
Sum of electronic and thermal Energies -937.694754 Eh
Sum of electronic and thermal Enthalpies -937.693810 Eh
Sum of electronic and thermal Free Energies -937.758974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4535 3.4040 -0.4143 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3569 -121.7088 -141.7180 2.1896 -1.6383 1.8553

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