GENERAL INFO

Title: 000195440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 O 3
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: -1153.07867787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2626 -0.8707 -1.1311 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1128 -165.7180 -153.0884 1.4156 -3.6793 4.0455

JOB |

Energies

Energy Value Units
SCF Done: -1153.07869770 Eh
Zero-point correction 0.501660 Eh
Thermal correction to Energy 0.525953 Eh
Thermal correction to Enthalpy 0.526898 Eh
Thermal correction to Gibbs Free Energy 0.451071 Eh
Sum of electronic and zero-point Energies -1152.577037 Eh
Sum of electronic and thermal Energies -1152.552744 Eh
Sum of electronic and thermal Enthalpies -1152.551800 Eh
Sum of electronic and thermal Free Energies -1152.627627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 0.9212 -1.1328 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5072 -165.8705 -153.0321 1.8964 3.5046 -4.0564

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