GENERAL INFO

Title: 000180236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109639
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: -1164.61809740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3632 4.3730 -0.5583 6.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9863 -140.9702 -158.0463 -9.7226 4.8577 -9.0303

JOB |

Energies

Energy Value Units
SCF Done: -1164.61815961 Eh
Zero-point correction 0.332565 Eh
Thermal correction to Energy 0.352714 Eh
Thermal correction to Enthalpy 0.353658 Eh
Thermal correction to Gibbs Free Energy 0.284879 Eh
Sum of electronic and zero-point Energies -1164.285594 Eh
Sum of electronic and thermal Energies -1164.265446 Eh
Sum of electronic and thermal Enthalpies -1164.264502 Eh
Sum of electronic and thermal Free Energies -1164.333281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4163 4.3434 -0.0689 6.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8093 -138.0572 -159.5520 -8.2760 3.9127 -7.3559

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