GENERAL INFO

Title: 000050640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -884.103884297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8843 3.9144 -2.1236 4.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9240 -112.5395 -123.9188 -22.9006 -2.6308 -0.1569

JOB |

Energies

Energy Value Units
SCF Done: -884.103883349 Eh
Zero-point correction 0.394340 Eh
Thermal correction to Energy 0.417140 Eh
Thermal correction to Enthalpy 0.418084 Eh
Thermal correction to Gibbs Free Energy 0.340712 Eh
Sum of electronic and zero-point Energies -883.709544 Eh
Sum of electronic and thermal Energies -883.686744 Eh
Sum of electronic and thermal Enthalpies -883.685799 Eh
Sum of electronic and thermal Free Energies -883.763171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0015 -3.7968 -2.2271 4.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6643 -114.0270 -123.8875 -23.3350 1.5188 0.5391

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