GENERAL INFO

Title: 000051180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -885.045556740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 0.7623 -4.0114 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9352 -115.6517 -134.2997 -3.6261 -7.3917 -4.1689

JOB |

Energies

Energy Value Units
SCF Done: -885.045499263 Eh
Zero-point correction 0.407619 Eh
Thermal correction to Energy 0.427513 Eh
Thermal correction to Enthalpy 0.428457 Eh
Thermal correction to Gibbs Free Energy 0.357775 Eh
Sum of electronic and zero-point Energies -884.637880 Eh
Sum of electronic and thermal Energies -884.617986 Eh
Sum of electronic and thermal Enthalpies -884.617042 Eh
Sum of electronic and thermal Free Energies -884.687724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 -0.1926 -3.9836 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6260 -118.8797 -134.8702 -3.9753 5.5843 6.9842

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