GENERAL INFO

Title: 000190856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 8
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: -1581.71931133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7438 -0.8636 -3.5158 5.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1379 -165.1674 -227.4028 6.2413 -21.2437 1.7309

JOB |

Energies

Energy Value Units
SCF Done: -1581.71924226 Eh
Zero-point correction 0.406098 Eh
Thermal correction to Energy 0.434834 Eh
Thermal correction to Enthalpy 0.435778 Eh
Thermal correction to Gibbs Free Energy 0.347420 Eh
Sum of electronic and zero-point Energies -1581.313145 Eh
Sum of electronic and thermal Energies -1581.284409 Eh
Sum of electronic and thermal Enthalpies -1581.283464 Eh
Sum of electronic and thermal Free Energies -1581.371823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6966 -1.0002 -3.5423 5.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5293 -165.6743 -228.1573 3.8478 -20.1845 -3.0265

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