GENERAL INFO

Title: 000055498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1472.03670011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9183 -2.5001 1.0481 5.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5251 -182.5649 -167.1422 19.7297 8.2686 1.4134

JOB |

Energies

Energy Value Units
SCF Done: -1472.03665580 Eh
Zero-point correction 0.460499 Eh
Thermal correction to Energy 0.493007 Eh
Thermal correction to Enthalpy 0.493952 Eh
Thermal correction to Gibbs Free Energy 0.393855 Eh
Sum of electronic and zero-point Energies -1471.576157 Eh
Sum of electronic and thermal Energies -1471.543648 Eh
Sum of electronic and thermal Enthalpies -1471.542704 Eh
Sum of electronic and thermal Free Energies -1471.642801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9564 -2.5195 -0.7891 5.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2281 -182.4495 -167.8504 -19.6662 9.3633 -0.0399

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