GENERAL INFO

Title: 000030223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21082
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: -926.680127599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2195 -1.1123 2.7128 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0720 -130.9325 -131.4382 -3.0380 2.7198 3.7555

JOB |

Energies

Energy Value Units
SCF Done: -926.680159262 Eh
Zero-point correction 0.473380 Eh
Thermal correction to Energy 0.499383 Eh
Thermal correction to Enthalpy 0.500327 Eh
Thermal correction to Gibbs Free Energy 0.416639 Eh
Sum of electronic and zero-point Energies -926.206780 Eh
Sum of electronic and thermal Energies -926.180777 Eh
Sum of electronic and thermal Enthalpies -926.179833 Eh
Sum of electronic and thermal Free Energies -926.263520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5100 -0.9524 -2.3946 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7541 -130.7251 -130.5561 2.2671 2.4589 -3.1021

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