GENERAL INFO

Title: 000147260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 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: -1580.20693246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 -2.2320 3.2941 4.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9292 -188.4106 -191.4579 14.7428 16.5722 -5.7799

JOB |

Energies

Energy Value Units
SCF Done: -1580.20692658 Eh
Zero-point correction 0.450337 Eh
Thermal correction to Energy 0.481943 Eh
Thermal correction to Enthalpy 0.482887 Eh
Thermal correction to Gibbs Free Energy 0.383197 Eh
Sum of electronic and zero-point Energies -1579.756590 Eh
Sum of electronic and thermal Energies -1579.724984 Eh
Sum of electronic and thermal Enthalpies -1579.724040 Eh
Sum of electronic and thermal Free Energies -1579.823730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 3.1778 2.4049 4.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6463 -185.3116 -193.4855 9.1630 -21.3179 2.7282

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