GENERAL INFO

Title: 000092790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1394.72301740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0555 -2.0382 1.8755 7.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7838 -177.6735 -158.1123 18.4823 -23.5718 -4.7601

JOB |

Energies

Energy Value Units
SCF Done: -1394.72293500 Eh
Zero-point correction 0.426961 Eh
Thermal correction to Energy 0.456856 Eh
Thermal correction to Enthalpy 0.457800 Eh
Thermal correction to Gibbs Free Energy 0.363991 Eh
Sum of electronic and zero-point Energies -1394.295974 Eh
Sum of electronic and thermal Energies -1394.266079 Eh
Sum of electronic and thermal Enthalpies -1394.265135 Eh
Sum of electronic and thermal Free Energies -1394.358944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9644 2.5251 -1.6027 7.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9395 -177.0309 -160.5932 -22.3427 20.6532 -6.7648

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