GENERAL INFO

Title: 000241477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.51353543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7735 -2.9473 1.8294 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4522 -132.6991 -139.7867 11.3331 -8.8574 2.8402

JOB |

Energies

Energy Value Units
SCF Done: -1015.51355909 Eh
Zero-point correction 0.344718 Eh
Thermal correction to Energy 0.364776 Eh
Thermal correction to Enthalpy 0.365720 Eh
Thermal correction to Gibbs Free Energy 0.295595 Eh
Sum of electronic and zero-point Energies -1015.168841 Eh
Sum of electronic and thermal Energies -1015.148783 Eh
Sum of electronic and thermal Enthalpies -1015.147839 Eh
Sum of electronic and thermal Free Energies -1015.217964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 -3.0564 1.7094 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5800 -132.9400 -139.7082 11.3350 -8.1467 3.3105

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