GENERAL INFO

Title: 000178149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 1 O 9
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: -1697.30988461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0143 3.9757 -0.9450 8.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2354 -202.5815 -205.4351 -29.5860 4.8553 17.1294

JOB |

Energies

Energy Value Units
SCF Done: -1697.30983665 Eh
Zero-point correction 0.461309 Eh
Thermal correction to Energy 0.493246 Eh
Thermal correction to Enthalpy 0.494190 Eh
Thermal correction to Gibbs Free Energy 0.396417 Eh
Sum of electronic and zero-point Energies -1696.848528 Eh
Sum of electronic and thermal Energies -1696.816591 Eh
Sum of electronic and thermal Enthalpies -1696.815647 Eh
Sum of electronic and thermal Free Energies -1696.913420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8428 4.2316 1.2323 8.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3154 -199.8840 -205.8505 29.0778 6.5519 -15.9707

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