GENERAL INFO

Title: 000026899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 1
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: -926.687264535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9949 2.1445 2.0422 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6375 -143.7017 -129.6985 -6.7427 -0.6039 -0.2464

JOB |

Energies

Energy Value Units
SCF Done: -926.687248187 Eh
Zero-point correction 0.474231 Eh
Thermal correction to Energy 0.499782 Eh
Thermal correction to Enthalpy 0.500726 Eh
Thermal correction to Gibbs Free Energy 0.418627 Eh
Sum of electronic and zero-point Energies -926.213017 Eh
Sum of electronic and thermal Energies -926.187466 Eh
Sum of electronic and thermal Enthalpies -926.186522 Eh
Sum of electronic and thermal Free Energies -926.268621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -2.1175 -2.1040 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1481 -143.8825 -129.5902 6.3881 0.5479 -0.5860

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