GENERAL INFO

Title: 000246902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.328458622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 -0.6521 3.3566 3.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9612 -124.0891 -150.0496 -4.6875 12.6161 5.5299

JOB |

Energies

Energy Value Units
SCF Done: -940.328464785 Eh
Zero-point correction 0.339239 Eh
Thermal correction to Energy 0.358880 Eh
Thermal correction to Enthalpy 0.359825 Eh
Thermal correction to Gibbs Free Energy 0.290989 Eh
Sum of electronic and zero-point Energies -939.989226 Eh
Sum of electronic and thermal Energies -939.969584 Eh
Sum of electronic and thermal Enthalpies -939.968640 Eh
Sum of electronic and thermal Free Energies -940.037476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8486 0.7593 -3.3600 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0158 -124.7461 -150.7025 4.8062 -11.3598 6.9543

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