GENERAL INFO

Title: 000087165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 20 N 4 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: -1672.96527738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0527 -0.0225 0.0284 0.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.1539 -232.9379 -202.4571 -68.6858 -0.1377 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -1672.96528196 Eh
Zero-point correction 0.426247 Eh
Thermal correction to Energy 0.455906 Eh
Thermal correction to Enthalpy 0.456850 Eh
Thermal correction to Gibbs Free Energy 0.359651 Eh
Sum of electronic and zero-point Energies -1672.539035 Eh
Sum of electronic and thermal Energies -1672.509376 Eh
Sum of electronic and thermal Enthalpies -1672.508432 Eh
Sum of electronic and thermal Free Energies -1672.605630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 -0.0235 0.0285 0.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7459 -230.3480 -202.4575 -67.3383 -0.0385 0.0281

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