GENERAL INFO

Title: 000043361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1019.29663952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7129 0.9389 2.1912 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0269 -135.9103 -139.2453 4.6425 -2.2443 2.7901

JOB |

Energies

Energy Value Units
SCF Done: -1019.29662551 Eh
Zero-point correction 0.425151 Eh
Thermal correction to Energy 0.447999 Eh
Thermal correction to Enthalpy 0.448943 Eh
Thermal correction to Gibbs Free Energy 0.369304 Eh
Sum of electronic and zero-point Energies -1018.871474 Eh
Sum of electronic and thermal Energies -1018.848626 Eh
Sum of electronic and thermal Enthalpies -1018.847682 Eh
Sum of electronic and thermal Free Energies -1018.927321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7291 -1.0002 -2.1505 2.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4022 -135.6349 -139.3927 -4.5492 2.0522 2.9099

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