GENERAL INFO

Title: 000156624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 N 1 O 2
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: -950.111669910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 -3.0812 0.8489 3.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5031 -138.0802 -134.9578 25.1863 17.1596 -4.1306

JOB |

Energies

Energy Value Units
SCF Done: -950.111604527 Eh
Zero-point correction 0.528018 Eh
Thermal correction to Energy 0.554935 Eh
Thermal correction to Enthalpy 0.555880 Eh
Thermal correction to Gibbs Free Energy 0.466890 Eh
Sum of electronic and zero-point Energies -949.583587 Eh
Sum of electronic and thermal Energies -949.556669 Eh
Sum of electronic and thermal Enthalpies -949.555725 Eh
Sum of electronic and thermal Free Energies -949.644714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 3.0361 0.9986 3.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4096 -138.6038 -134.6448 26.0723 -15.9537 3.9965

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