GENERAL INFO

Title: 000088635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 N 2 O 6
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: -1600.71686398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0937 -12.6811 0.0071 12.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2577 -257.3656 -196.1473 0.1830 3.4700 0.0807

JOB |

Energies

Energy Value Units
SCF Done: -1600.71686474 Eh
Zero-point correction 0.429173 Eh
Thermal correction to Energy 0.459528 Eh
Thermal correction to Enthalpy 0.460472 Eh
Thermal correction to Gibbs Free Energy 0.362581 Eh
Sum of electronic and zero-point Energies -1600.287691 Eh
Sum of electronic and thermal Energies -1600.257337 Eh
Sum of electronic and thermal Enthalpies -1600.256392 Eh
Sum of electronic and thermal Free Energies -1600.354283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -12.6815 -0.0029 12.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2503 -256.7261 -196.1535 -0.0281 3.5000 -0.0449

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