GENERAL INFO

Title: 000072624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1357.61765870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7429 5.2392 0.3025 8.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9130 -169.1081 -162.6874 5.8991 -3.8628 2.6637

JOB |

Energies

Energy Value Units
SCF Done: -1357.61769394 Eh
Zero-point correction 0.428173 Eh
Thermal correction to Energy 0.457558 Eh
Thermal correction to Enthalpy 0.458503 Eh
Thermal correction to Gibbs Free Energy 0.367464 Eh
Sum of electronic and zero-point Energies -1357.189521 Eh
Sum of electronic and thermal Energies -1357.160136 Eh
Sum of electronic and thermal Enthalpies -1357.159191 Eh
Sum of electronic and thermal Free Energies -1357.250230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1756 4.6257 0.3529 8.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2916 -167.8613 -162.6352 5.6562 -4.6831 2.5856

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