GENERAL INFO

Title: 000103246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83808
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: -1164.61286652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8900 0.2479 -1.5044 5.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7108 -147.9033 -146.6494 1.5442 -3.1123 -4.6659

JOB |

Energies

Energy Value Units
SCF Done: -1164.61287068 Eh
Zero-point correction 0.329614 Eh
Thermal correction to Energy 0.351770 Eh
Thermal correction to Enthalpy 0.352714 Eh
Thermal correction to Gibbs Free Energy 0.277216 Eh
Sum of electronic and zero-point Energies -1164.283257 Eh
Sum of electronic and thermal Energies -1164.261100 Eh
Sum of electronic and thermal Enthalpies -1164.260156 Eh
Sum of electronic and thermal Free Energies -1164.335654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9012 -0.2628 1.4650 5.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7394 -147.9281 -146.6711 -1.4504 3.5418 -4.6628

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