GENERAL INFO

Title: 000058787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -1058.54560949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6901 1.2781 -2.3065 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5831 -140.5639 -148.5619 0.2035 -1.9113 -1.8847

JOB |

Energies

Energy Value Units
SCF Done: -1058.54556024 Eh
Zero-point correction 0.454163 Eh
Thermal correction to Energy 0.477985 Eh
Thermal correction to Enthalpy 0.478929 Eh
Thermal correction to Gibbs Free Energy 0.397245 Eh
Sum of electronic and zero-point Energies -1058.091398 Eh
Sum of electronic and thermal Energies -1058.067576 Eh
Sum of electronic and thermal Enthalpies -1058.066631 Eh
Sum of electronic and thermal Free Energies -1058.148315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8511 -0.9402 -2.2749 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2524 -140.3162 -148.6664 -0.1598 1.8328 1.6213

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