GENERAL INFO

Title: 000064493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -849.351212971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 1.5978 0.6557 1.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1670 -123.5185 -125.8026 -12.3043 -6.3222 -1.8839

JOB |

Energies

Energy Value Units
SCF Done: -849.351037051 Eh
Zero-point correction 0.449396 Eh
Thermal correction to Energy 0.468227 Eh
Thermal correction to Enthalpy 0.469171 Eh
Thermal correction to Gibbs Free Energy 0.401383 Eh
Sum of electronic and zero-point Energies -848.901641 Eh
Sum of electronic and thermal Energies -848.882810 Eh
Sum of electronic and thermal Enthalpies -848.881866 Eh
Sum of electronic and thermal Free Energies -848.949654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 1.5159 -0.8260 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8626 -123.1716 -126.4331 11.2739 -7.2205 1.7868

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