GENERAL INFO

Title: 000049702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1127.72405320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 -6.9806 0.7613 7.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7332 -161.1250 -145.7468 -12.7401 -5.3577 -7.3967

JOB |

Energies

Energy Value Units
SCF Done: -1127.72399117 Eh
Zero-point correction 0.347873 Eh
Thermal correction to Energy 0.368400 Eh
Thermal correction to Enthalpy 0.369344 Eh
Thermal correction to Gibbs Free Energy 0.297523 Eh
Sum of electronic and zero-point Energies -1127.376118 Eh
Sum of electronic and thermal Energies -1127.355591 Eh
Sum of electronic and thermal Enthalpies -1127.354647 Eh
Sum of electronic and thermal Free Energies -1127.426468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0239 -6.8956 -0.9703 7.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4033 -159.9809 -145.2431 15.6670 -5.4392 6.0600

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