GENERAL INFO

Title: 000178420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1473.23361695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 2.6293 -5.7298 7.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9490 -151.6856 -200.4505 -8.0008 -7.4960 -0.1604

JOB |

Energies

Energy Value Units
SCF Done: -1473.23337736 Eh
Zero-point correction 0.486757 Eh
Thermal correction to Energy 0.516375 Eh
Thermal correction to Enthalpy 0.517319 Eh
Thermal correction to Gibbs Free Energy 0.423655 Eh
Sum of electronic and zero-point Energies -1472.746621 Eh
Sum of electronic and thermal Energies -1472.717003 Eh
Sum of electronic and thermal Enthalpies -1472.716058 Eh
Sum of electronic and thermal Free Energies -1472.809722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3282 -2.7608 -6.0093 7.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6488 -151.6456 -202.5793 -4.3353 6.7794 -0.0908

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