GENERAL INFO

Title: 000214543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34N2O2
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: -926.888286296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 0.1502 1.7454 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6852 -127.7674 -138.5710 0.2807 0.0060 -5.4791

JOB |

Energies

Energy Value Units
SCF Done: -926.888141618 Eh
Zero-point correction 0.489259 Eh
Thermal correction to Energy 0.514473 Eh
Thermal correction to Enthalpy 0.515417 Eh
Thermal correction to Gibbs Free Energy 0.432884 Eh
Sum of electronic and zero-point Energies -926.398883 Eh
Sum of electronic and thermal Energies -926.373669 Eh
Sum of electronic and thermal Enthalpies -926.372724 Eh
Sum of electronic and thermal Free Energies -926.455258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 0.1782 -1.7612 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7367 -128.0135 -138.2970 -0.5478 0.9564 5.7126

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