GENERAL INFO

Title: 000180132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 5
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: -1255.70850654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6798 1.1249 -0.9776 9.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2639 -147.4732 -158.3171 2.7456 -2.5691 -5.7955

JOB |

Energies

Energy Value Units
SCF Done: -1255.70852085 Eh
Zero-point correction 0.320582 Eh
Thermal correction to Energy 0.344028 Eh
Thermal correction to Enthalpy 0.344972 Eh
Thermal correction to Gibbs Free Energy 0.263635 Eh
Sum of electronic and zero-point Energies -1255.387939 Eh
Sum of electronic and thermal Energies -1255.364493 Eh
Sum of electronic and thermal Enthalpies -1255.363549 Eh
Sum of electronic and thermal Free Energies -1255.444886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6487 -1.6536 -0.2695 9.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2717 -145.0608 -160.8026 4.3601 0.9774 0.0508

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