GENERAL INFO

Title: 000178376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104696
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: -1473.28463263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 2.8426 -1.5123 3.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2492 -193.4733 -180.7068 -9.7646 30.3310 24.3336

JOB |

Energies

Energy Value Units
SCF Done: -1473.28459923 Eh
Zero-point correction 0.485346 Eh
Thermal correction to Energy 0.516109 Eh
Thermal correction to Enthalpy 0.517054 Eh
Thermal correction to Gibbs Free Energy 0.423109 Eh
Sum of electronic and zero-point Energies -1472.799253 Eh
Sum of electronic and thermal Energies -1472.768490 Eh
Sum of electronic and thermal Enthalpies -1472.767546 Eh
Sum of electronic and thermal Free Energies -1472.861490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8646 -3.1716 1.2555 3.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3016 -199.1258 -175.1364 12.9599 -25.2470 26.4417

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