GENERAL INFO

Title: 000169196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 1 O 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1246.29048977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0694 2.3623 1.7438 15.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3798 -135.6799 -154.1664 4.4359 -3.5528 3.1826

JOB |

Energies

Energy Value Units
SCF Done: -1246.29038793 Eh
Zero-point correction 0.470508 Eh
Thermal correction to Energy 0.497593 Eh
Thermal correction to Enthalpy 0.498537 Eh
Thermal correction to Gibbs Free Energy 0.415766 Eh
Sum of electronic and zero-point Energies -1245.819880 Eh
Sum of electronic and thermal Energies -1245.792795 Eh
Sum of electronic and thermal Enthalpies -1245.791851 Eh
Sum of electronic and thermal Free Energies -1245.874622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2748 1.4036 -2.0338 15.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6186 -134.6275 -154.2067 -8.9473 -6.3947 -1.3330

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