GENERAL INFO

Title: 000270732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3O11
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: -1879.52974082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9926 -5.7345 -2.4314 6.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.9002 -267.9846 -200.6551 -6.3620 0.5380 28.8404

JOB |

Energies

Energy Value Units
SCF Done: -1879.52981512 Eh
Zero-point correction 0.442783 Eh
Thermal correction to Energy 0.478487 Eh
Thermal correction to Enthalpy 0.479431 Eh
Thermal correction to Gibbs Free Energy 0.367879 Eh
Sum of electronic and zero-point Energies -1879.087032 Eh
Sum of electronic and thermal Energies -1879.051328 Eh
Sum of electronic and thermal Enthalpies -1879.050384 Eh
Sum of electronic and thermal Free Energies -1879.161936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6193 -5.5012 -2.6258 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3042 -269.2919 -198.7211 -8.1697 3.9654 25.7774

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