GENERAL INFO

Title: 000180263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1164.60726902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1343 -5.4482 0.3021 5.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3526 -137.2888 -153.1597 12.5938 1.3355 -0.9081

JOB |

Energies

Energy Value Units
SCF Done: -1164.60726509 Eh
Zero-point correction 0.331873 Eh
Thermal correction to Energy 0.352409 Eh
Thermal correction to Enthalpy 0.353353 Eh
Thermal correction to Gibbs Free Energy 0.283368 Eh
Sum of electronic and zero-point Energies -1164.275392 Eh
Sum of electronic and thermal Energies -1164.254856 Eh
Sum of electronic and thermal Enthalpies -1164.253912 Eh
Sum of electronic and thermal Free Energies -1164.323897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3008 -5.3896 0.5638 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0564 -139.2196 -153.0674 11.1895 0.4550 -1.8246

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