GENERAL INFO

Title: 000178872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 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: -1526.92922565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6508 0.7388 1.5289 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7304 -182.0911 -195.7765 -14.1851 13.7497 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -1526.92920164 Eh
Zero-point correction 0.447914 Eh
Thermal correction to Energy 0.478364 Eh
Thermal correction to Enthalpy 0.479308 Eh
Thermal correction to Gibbs Free Energy 0.381704 Eh
Sum of electronic and zero-point Energies -1526.481287 Eh
Sum of electronic and thermal Energies -1526.450837 Eh
Sum of electronic and thermal Enthalpies -1526.449893 Eh
Sum of electronic and thermal Free Energies -1526.547498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5024 0.7496 1.7555 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9256 -179.9684 -197.0358 -16.4603 10.4606 1.5144

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