GENERAL INFO

Title: 000148239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 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: -1464.66534540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4685 5.6982 4.1716 8.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1484 -207.0323 -177.3324 15.4654 -7.7881 -10.5277

JOB |

Energies

Energy Value Units
SCF Done: -1464.66536533 Eh
Zero-point correction 0.394747 Eh
Thermal correction to Energy 0.424236 Eh
Thermal correction to Enthalpy 0.425180 Eh
Thermal correction to Gibbs Free Energy 0.326282 Eh
Sum of electronic and zero-point Energies -1464.270618 Eh
Sum of electronic and thermal Energies -1464.241129 Eh
Sum of electronic and thermal Enthalpies -1464.240185 Eh
Sum of electronic and thermal Free Energies -1464.339084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0588 5.9977 2.6635 8.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3113 -207.0133 -173.5216 19.0153 -11.9323 -2.6351

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