GENERAL INFO

Title: 000209706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 4
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: -1126.49581106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1727 -0.1914 1.1063 2.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2756 -133.9295 -142.4925 -7.5782 -5.7402 -4.3707

JOB |

Energies

Energy Value Units
SCF Done: -1126.49573791 Eh
Zero-point correction 0.323350 Eh
Thermal correction to Energy 0.344388 Eh
Thermal correction to Enthalpy 0.345332 Eh
Thermal correction to Gibbs Free Energy 0.270177 Eh
Sum of electronic and zero-point Energies -1126.172388 Eh
Sum of electronic and thermal Energies -1126.151350 Eh
Sum of electronic and thermal Enthalpies -1126.150406 Eh
Sum of electronic and thermal Free Energies -1126.225560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1626 -0.3016 1.1020 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2558 -138.8791 -137.6223 -9.2989 1.8780 6.0431

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