GENERAL INFO

Title: 000104589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -924.258019191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2820 2.3788 -1.4258 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2195 -135.5088 -132.0076 -10.7212 4.0233 4.4540

JOB |

Energies

Energy Value Units
SCF Done: -924.257962383 Eh
Zero-point correction 0.429116 Eh
Thermal correction to Energy 0.452403 Eh
Thermal correction to Enthalpy 0.453347 Eh
Thermal correction to Gibbs Free Energy 0.377753 Eh
Sum of electronic and zero-point Energies -923.828847 Eh
Sum of electronic and thermal Energies -923.805559 Eh
Sum of electronic and thermal Enthalpies -923.804615 Eh
Sum of electronic and thermal Free Energies -923.880210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -2.1449 1.8315 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1755 -134.1089 -134.0787 9.3225 -4.8195 5.3660

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