GENERAL INFO

Title: 000151735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 7
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: -1432.76126746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 -2.4548 1.1517 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1377 -183.6328 -172.4064 19.6850 -8.2075 -10.3739

JOB |

Energies

Energy Value Units
SCF Done: -1432.76119634 Eh
Zero-point correction 0.431496 Eh
Thermal correction to Energy 0.462007 Eh
Thermal correction to Enthalpy 0.462951 Eh
Thermal correction to Gibbs Free Energy 0.370005 Eh
Sum of electronic and zero-point Energies -1432.329700 Eh
Sum of electronic and thermal Energies -1432.299189 Eh
Sum of electronic and thermal Enthalpies -1432.298245 Eh
Sum of electronic and thermal Free Energies -1432.391192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -2.3815 -1.2150 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1776 -180.0647 -170.9967 -22.4014 -9.0043 11.7810

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