GENERAL INFO

Title: 000047023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -845.195252267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7642 -4.7036 -0.7502 9.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1714 -93.2731 -109.9098 10.6346 -3.2133 -0.0921

JOB |

Energies

Energy Value Units
SCF Done: -845.195205118 Eh
Zero-point correction 0.380527 Eh
Thermal correction to Energy 0.401453 Eh
Thermal correction to Enthalpy 0.402398 Eh
Thermal correction to Gibbs Free Energy 0.331111 Eh
Sum of electronic and zero-point Energies -844.814678 Eh
Sum of electronic and thermal Energies -844.793752 Eh
Sum of electronic and thermal Enthalpies -844.792808 Eh
Sum of electronic and thermal Free Energies -844.864094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8828 -4.8772 0.3386 10.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4564 -93.4386 -109.7692 -7.1507 -0.5638 2.1498

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