GENERAL INFO

Title: 000017539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 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: -833.564334748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3092 2.3429 -0.5560 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0548 -118.5147 -117.8150 -8.4614 -2.1659 3.2135

JOB |

Energies

Energy Value Units
SCF Done: -833.564256708 Eh
Zero-point correction 0.464952 Eh
Thermal correction to Energy 0.488772 Eh
Thermal correction to Enthalpy 0.489716 Eh
Thermal correction to Gibbs Free Energy 0.406575 Eh
Sum of electronic and zero-point Energies -833.099305 Eh
Sum of electronic and thermal Energies -833.075485 Eh
Sum of electronic and thermal Enthalpies -833.074540 Eh
Sum of electronic and thermal Free Energies -833.157682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8368 -2.1823 0.6548 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0459 -114.0555 -118.1187 8.0058 0.9768 3.7122

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