GENERAL INFO

Title: 000030358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.70664091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0210 7.6681 -0.0553 10.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5433 -105.2929 -142.0874 19.9245 0.9215 -0.1079

JOB |

Energies

Energy Value Units
SCF Done: -1169.70663107 Eh
Zero-point correction 0.431959 Eh
Thermal correction to Energy 0.456939 Eh
Thermal correction to Enthalpy 0.457883 Eh
Thermal correction to Gibbs Free Energy 0.379583 Eh
Sum of electronic and zero-point Energies -1169.274672 Eh
Sum of electronic and thermal Energies -1169.249692 Eh
Sum of electronic and thermal Enthalpies -1169.248748 Eh
Sum of electronic and thermal Free Energies -1169.327048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0664 -7.7164 -0.0527 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7810 -105.8304 -142.0260 -18.3301 -1.5924 -0.7491

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