GENERAL INFO

Title: 000031891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -1004.23054097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -1.7940 0.8034 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5983 -145.2914 -141.7139 -4.4317 2.6547 2.1190

JOB |

Energies

Energy Value Units
SCF Done: -1004.23056348 Eh
Zero-point correction 0.529073 Eh
Thermal correction to Energy 0.554379 Eh
Thermal correction to Enthalpy 0.555323 Eh
Thermal correction to Gibbs Free Energy 0.472280 Eh
Sum of electronic and zero-point Energies -1003.701491 Eh
Sum of electronic and thermal Energies -1003.676184 Eh
Sum of electronic and thermal Enthalpies -1003.675240 Eh
Sum of electronic and thermal Free Energies -1003.758283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5778 1.7699 0.8298 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8573 -145.0240 -141.8164 -4.8104 -2.7730 -2.1455

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