GENERAL INFO

Title: 000109343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.870541319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4579 1.0754 0.0601 2.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2840 -116.2943 -123.3466 8.2040 3.6491 -3.1125

JOB |

Energies

Energy Value Units
SCF Done: -814.870475170 Eh
Zero-point correction 0.500438 Eh
Thermal correction to Energy 0.525251 Eh
Thermal correction to Enthalpy 0.526195 Eh
Thermal correction to Gibbs Free Energy 0.442524 Eh
Sum of electronic and zero-point Energies -814.370038 Eh
Sum of electronic and thermal Energies -814.345224 Eh
Sum of electronic and thermal Enthalpies -814.344280 Eh
Sum of electronic and thermal Free Energies -814.427951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4813 -1.0147 0.1154 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6162 -115.4548 -123.7039 7.4588 -4.2459 2.2069

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