GENERAL INFO

Title: 000035844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -998.222983396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2644 1.1502 0.4832 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9865 -132.9325 -128.7969 -0.3415 -3.3929 -1.4307

JOB |

Energies

Energy Value Units
SCF Done: -998.222822949 Eh
Zero-point correction 0.419554 Eh
Thermal correction to Energy 0.440034 Eh
Thermal correction to Enthalpy 0.440978 Eh
Thermal correction to Gibbs Free Energy 0.369094 Eh
Sum of electronic and zero-point Energies -997.803269 Eh
Sum of electronic and thermal Energies -997.782789 Eh
Sum of electronic and thermal Enthalpies -997.781845 Eh
Sum of electronic and thermal Free Energies -997.853729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1827 0.9931 0.8770 1.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8902 -130.9269 -131.5385 3.6082 -1.2838 -2.2983

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