GENERAL INFO

Title: 000123836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1020.45406686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -1.7962 0.2191 1.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4158 -141.4697 -136.5750 9.9641 -1.2502 2.6968

JOB |

Energies

Energy Value Units
SCF Done: -1020.45412521 Eh
Zero-point correction 0.446098 Eh
Thermal correction to Energy 0.470198 Eh
Thermal correction to Enthalpy 0.471142 Eh
Thermal correction to Gibbs Free Energy 0.392931 Eh
Sum of electronic and zero-point Energies -1020.008027 Eh
Sum of electronic and thermal Energies -1019.983927 Eh
Sum of electronic and thermal Enthalpies -1019.982983 Eh
Sum of electronic and thermal Free Energies -1020.061194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 1.8122 -0.1544 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9685 -142.4966 -135.6747 9.5895 -0.9046 -1.5429

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