GENERAL INFO

Title: 000181848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 6
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: -1355.28398401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 1.3591 1.7694 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3469 -159.8012 -169.8859 17.4687 0.3654 -9.2550

JOB |

Energies

Energy Value Units
SCF Done: -1355.28395669 Eh
Zero-point correction 0.385829 Eh
Thermal correction to Energy 0.412058 Eh
Thermal correction to Enthalpy 0.413002 Eh
Thermal correction to Gibbs Free Energy 0.328044 Eh
Sum of electronic and zero-point Energies -1354.898127 Eh
Sum of electronic and thermal Energies -1354.871898 Eh
Sum of electronic and thermal Enthalpies -1354.870954 Eh
Sum of electronic and thermal Free Energies -1354.955913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 -1.3245 -1.7853 2.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3310 -158.3242 -169.6333 -17.9740 -0.5087 -9.5990

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