GENERAL INFO

Title: 000253014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO10
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: -1620.30125465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2439 -1.3373 -1.3939 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6941 -176.2018 -180.1691 -24.2952 6.7577 0.8612

JOB |

Energies

Energy Value Units
SCF Done: -1620.30120678 Eh
Zero-point correction 0.437910 Eh
Thermal correction to Energy 0.470899 Eh
Thermal correction to Enthalpy 0.471843 Eh
Thermal correction to Gibbs Free Energy 0.367409 Eh
Sum of electronic and zero-point Energies -1619.863297 Eh
Sum of electronic and thermal Energies -1619.830308 Eh
Sum of electronic and thermal Enthalpies -1619.829364 Eh
Sum of electronic and thermal Free Energies -1619.933797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1449 -1.8174 0.9305 2.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9224 -183.9287 -182.7627 21.9751 6.4504 -5.5525

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