GENERAL INFO

Title: 000124415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1219.86749549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4320 3.1736 -0.4501 10.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9401 -160.4051 -162.7880 -25.9451 3.0121 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -1219.86745868 Eh
Zero-point correction 0.342069 Eh
Thermal correction to Energy 0.366811 Eh
Thermal correction to Enthalpy 0.367756 Eh
Thermal correction to Gibbs Free Energy 0.284534 Eh
Sum of electronic and zero-point Energies -1219.525390 Eh
Sum of electronic and thermal Energies -1219.500647 Eh
Sum of electronic and thermal Enthalpies -1219.499703 Eh
Sum of electronic and thermal Free Energies -1219.582925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4482 -3.1588 -0.0191 10.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7097 -160.5638 -162.7569 -25.8426 0.1076 -0.0865

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