GENERAL INFO

Title: 000209510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -830.949620575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 -0.7785 0.0633 0.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5600 -119.4484 -113.3285 3.8287 -0.9719 -2.1894

JOB |

Energies

Energy Value Units
SCF Done: -830.949698210 Eh
Zero-point correction 0.415016 Eh
Thermal correction to Energy 0.433909 Eh
Thermal correction to Enthalpy 0.434853 Eh
Thermal correction to Gibbs Free Energy 0.367774 Eh
Sum of electronic and zero-point Energies -830.534683 Eh
Sum of electronic and thermal Energies -830.515789 Eh
Sum of electronic and thermal Enthalpies -830.514845 Eh
Sum of electronic and thermal Free Energies -830.581924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 0.8076 0.0662 0.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1772 -118.6845 -113.3298 2.5343 1.1860 2.1665

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