GENERAL INFO

Title: 000046020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.451835326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6662 6.1804 0.7574 8.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0972 -80.6057 -118.3080 -19.1372 7.5599 -2.5603

JOB |

Energies

Energy Value Units
SCF Done: -884.451768836 Eh
Zero-point correction 0.407367 Eh
Thermal correction to Energy 0.430833 Eh
Thermal correction to Enthalpy 0.431777 Eh
Thermal correction to Gibbs Free Energy 0.354716 Eh
Sum of electronic and zero-point Energies -884.044402 Eh
Sum of electronic and thermal Energies -884.020936 Eh
Sum of electronic and thermal Enthalpies -884.019992 Eh
Sum of electronic and thermal Free Energies -884.097053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5046 -5.8207 -1.4318 8.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2099 -80.3654 -118.4075 20.1195 -5.5517 1.0614

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