GENERAL INFO

Title: 000064224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -889.045157373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4557 0.4332 -4.1499 16.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8141 -118.7149 -116.2976 -1.6119 -6.6266 0.8851

JOB |

Energies

Energy Value Units
SCF Done: -889.044900167 Eh
Zero-point correction 0.490213 Eh
Thermal correction to Energy 0.509629 Eh
Thermal correction to Enthalpy 0.510573 Eh
Thermal correction to Gibbs Free Energy 0.444523 Eh
Sum of electronic and zero-point Energies -888.554688 Eh
Sum of electronic and thermal Energies -888.535272 Eh
Sum of electronic and thermal Enthalpies -888.534327 Eh
Sum of electronic and thermal Free Energies -888.600377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8106 -2.7700 -2.2252 15.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3283 -116.4825 -119.0828 -1.2991 -2.0403 0.2169

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