GENERAL INFO

Title: 000185716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1359.13341312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3395 -0.8465 -1.3095 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3202 -175.9606 -162.7997 5.6669 -10.5845 7.9751

JOB |

Energies

Energy Value Units
SCF Done: -1359.13335846 Eh
Zero-point correction 0.466217 Eh
Thermal correction to Energy 0.494331 Eh
Thermal correction to Enthalpy 0.495275 Eh
Thermal correction to Gibbs Free Energy 0.409008 Eh
Sum of electronic and zero-point Energies -1358.667142 Eh
Sum of electronic and thermal Energies -1358.639027 Eh
Sum of electronic and thermal Enthalpies -1358.638083 Eh
Sum of electronic and thermal Free Energies -1358.724351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2938 -0.8826 -1.3318 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3475 -175.3352 -164.1122 4.9455 -10.2850 8.8031

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