GENERAL INFO

Title: 000001797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -925.490605930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1343 0.6091 -0.4192 0.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5405 -135.6935 -137.9885 -10.3574 -2.7578 -2.8428

JOB |

Energies

Energy Value Units
SCF Done: -925.490606162 Eh
Zero-point correction 0.454502 Eh
Thermal correction to Energy 0.479249 Eh
Thermal correction to Enthalpy 0.480193 Eh
Thermal correction to Gibbs Free Energy 0.396779 Eh
Sum of electronic and zero-point Energies -925.036104 Eh
Sum of electronic and thermal Energies -925.011357 Eh
Sum of electronic and thermal Enthalpies -925.010413 Eh
Sum of electronic and thermal Free Energies -925.093827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1366 0.5871 0.4482 0.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6732 -135.8958 -137.6970 10.5307 -2.5590 2.8024

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