GENERAL INFO

Title: 000004501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.94524560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 -3.0525 0.6298 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0093 -118.2065 -144.8037 -8.1402 0.8020 -0.5222

JOB |

Energies

Energy Value Units
SCF Done: -1164.94525209 Eh
Zero-point correction 0.342642 Eh
Thermal correction to Energy 0.364864 Eh
Thermal correction to Enthalpy 0.365808 Eh
Thermal correction to Gibbs Free Energy 0.291712 Eh
Sum of electronic and zero-point Energies -1164.602610 Eh
Sum of electronic and thermal Energies -1164.580388 Eh
Sum of electronic and thermal Enthalpies -1164.579444 Eh
Sum of electronic and thermal Free Energies -1164.653540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 2.8773 -0.6092 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8841 -118.7465 -144.7537 6.8742 -2.2838 -0.1234

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