GENERAL INFO

Title: 000238959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.43640332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 -1.8305 -1.8578 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9079 -120.9716 -149.2666 2.6005 -0.5396 -1.0482

JOB |

Energies

Energy Value Units
SCF Done: -1089.43641108 Eh
Zero-point correction 0.324518 Eh
Thermal correction to Energy 0.345089 Eh
Thermal correction to Enthalpy 0.346033 Eh
Thermal correction to Gibbs Free Energy 0.273366 Eh
Sum of electronic and zero-point Energies -1089.111893 Eh
Sum of electronic and thermal Energies -1089.091322 Eh
Sum of electronic and thermal Enthalpies -1089.090378 Eh
Sum of electronic and thermal Free Energies -1089.163045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2615 -1.7213 -1.7317 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3554 -122.7185 -149.0013 2.6298 -0.8470 -2.9835

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