GENERAL INFO

Title: 000068849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 4
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: -980.249299976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 -2.3736 0.2183 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8706 -132.5447 -123.6722 4.4629 0.3718 -8.4479

JOB |

Energies

Energy Value Units
SCF Done: -980.249267679 Eh
Zero-point correction 0.416029 Eh
Thermal correction to Energy 0.436015 Eh
Thermal correction to Enthalpy 0.436959 Eh
Thermal correction to Gibbs Free Energy 0.368400 Eh
Sum of electronic and zero-point Energies -979.833239 Eh
Sum of electronic and thermal Energies -979.813253 Eh
Sum of electronic and thermal Enthalpies -979.812309 Eh
Sum of electronic and thermal Free Energies -979.880867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 2.1355 1.1147 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3233 -122.0111 -133.8811 -4.0651 -3.5513 -7.4564

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