GENERAL INFO

Title: 000003494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.67470001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0974 -0.5248 -1.8088 16.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8999 -116.7059 -126.5599 -5.1201 -2.0664 2.9406

JOB |

Energies

Energy Value Units
SCF Done: -1019.67467209 Eh
Zero-point correction 0.439102 Eh
Thermal correction to Energy 0.461264 Eh
Thermal correction to Enthalpy 0.462208 Eh
Thermal correction to Gibbs Free Energy 0.387416 Eh
Sum of electronic and zero-point Energies -1019.235570 Eh
Sum of electronic and thermal Energies -1019.213408 Eh
Sum of electronic and thermal Enthalpies -1019.212464 Eh
Sum of electronic and thermal Free Energies -1019.287256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9274 -2.8873 -2.3665 15.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3837 -117.5876 -126.5900 3.9456 -0.5793 2.3377

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