GENERAL INFO

Title: 000275757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.25553994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2708 3.5621 -2.6413 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8038 -133.5191 -141.4446 2.3859 0.1488 3.6702

JOB |

Energies

Energy Value Units
SCF Done: -1014.25552760 Eh
Zero-point correction 0.319447 Eh
Thermal correction to Energy 0.339797 Eh
Thermal correction to Enthalpy 0.340741 Eh
Thermal correction to Gibbs Free Energy 0.266205 Eh
Sum of electronic and zero-point Energies -1013.936080 Eh
Sum of electronic and thermal Energies -1013.915731 Eh
Sum of electronic and thermal Enthalpies -1013.914787 Eh
Sum of electronic and thermal Free Energies -1013.989322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4324 3.9973 1.8891 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8986 -135.2983 -139.2684 1.5938 2.9492 -4.3836

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