GENERAL INFO

Title: 000149167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 8
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: -1467.57163311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 1.5018 1.0710 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4463 -190.8197 -172.4943 -14.3607 6.5496 6.3909

JOB |

Energies

Energy Value Units
SCF Done: -1467.57159373 Eh
Zero-point correction 0.391450 Eh
Thermal correction to Energy 0.418202 Eh
Thermal correction to Enthalpy 0.419147 Eh
Thermal correction to Gibbs Free Energy 0.332805 Eh
Sum of electronic and zero-point Energies -1467.180144 Eh
Sum of electronic and thermal Energies -1467.153391 Eh
Sum of electronic and thermal Enthalpies -1467.152447 Eh
Sum of electronic and thermal Free Energies -1467.238789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 -1.3575 1.2638 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3652 -193.6077 -170.9226 -12.8562 -3.4885 -3.2782

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