GENERAL INFO

Title: 000207495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.788215754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 0.0880 -0.6803 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7275 -126.4020 -122.0091 0.1125 3.3908 6.8201

JOB |

Energies

Energy Value Units
SCF Done: -867.788149620 Eh
Zero-point correction 0.391018 Eh
Thermal correction to Energy 0.412718 Eh
Thermal correction to Enthalpy 0.413663 Eh
Thermal correction to Gibbs Free Energy 0.339315 Eh
Sum of electronic and zero-point Energies -867.397132 Eh
Sum of electronic and thermal Energies -867.375431 Eh
Sum of electronic and thermal Enthalpies -867.374487 Eh
Sum of electronic and thermal Free Energies -867.448834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5232 -0.1277 -0.6832 2.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4281 -124.2972 -124.2136 0.8956 3.5324 6.9906

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