GENERAL INFO

Title: 000206508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3
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: -1051.37533422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 -3.5863 0.0012 4.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8508 -144.1169 -133.2835 -6.3171 0.0214 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -1051.37533148 Eh
Zero-point correction 0.318986 Eh
Thermal correction to Energy 0.336194 Eh
Thermal correction to Enthalpy 0.337139 Eh
Thermal correction to Gibbs Free Energy 0.273157 Eh
Sum of electronic and zero-point Energies -1051.056346 Eh
Sum of electronic and thermal Energies -1051.039137 Eh
Sum of electronic and thermal Enthalpies -1051.038193 Eh
Sum of electronic and thermal Free Energies -1051.102174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7669 3.5025 -0.0003 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5391 -144.5398 -133.2828 -5.2237 0.0140 0.0001

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