GENERAL INFO

Title: 000185973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 2
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: -942.926864631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3684 -0.8013 -1.3853 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6450 -128.6046 -132.5775 12.1698 1.6703 -3.8047

JOB |

Energies

Energy Value Units
SCF Done: -942.926845431 Eh
Zero-point correction 0.399345 Eh
Thermal correction to Energy 0.420087 Eh
Thermal correction to Enthalpy 0.421032 Eh
Thermal correction to Gibbs Free Energy 0.351257 Eh
Sum of electronic and zero-point Energies -942.527500 Eh
Sum of electronic and thermal Energies -942.506758 Eh
Sum of electronic and thermal Enthalpies -942.505814 Eh
Sum of electronic and thermal Free Energies -942.575588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3996 0.6519 1.4080 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2325 -127.5156 -132.9061 -12.3049 -2.3681 -3.5147

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