GENERAL INFO

Title: 000242210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30N2O
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: -849.359266373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.9325 -0.8931 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2969 -109.1054 -126.3519 -6.5261 -1.3636 8.9104

JOB |

Energies

Energy Value Units
SCF Done: -849.359240588 Eh
Zero-point correction 0.440547 Eh
Thermal correction to Energy 0.464853 Eh
Thermal correction to Enthalpy 0.465797 Eh
Thermal correction to Gibbs Free Energy 0.384242 Eh
Sum of electronic and zero-point Energies -848.918693 Eh
Sum of electronic and thermal Energies -848.894388 Eh
Sum of electronic and thermal Enthalpies -848.893444 Eh
Sum of electronic and thermal Free Energies -848.974999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7721 0.2955 -0.5696 1.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3040 -114.3507 -124.2570 -5.0630 -7.8065 8.4908

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