GENERAL INFO

Title: 000114368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94161
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: -830.936003767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -0.3692 0.5059 1.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5245 -115.2930 -122.6836 9.8825 -2.6365 -4.1406

JOB |

Energies

Energy Value Units
SCF Done: -830.935921284 Eh
Zero-point correction 0.413935 Eh
Thermal correction to Energy 0.433064 Eh
Thermal correction to Enthalpy 0.434008 Eh
Thermal correction to Gibbs Free Energy 0.365040 Eh
Sum of electronic and zero-point Energies -830.521986 Eh
Sum of electronic and thermal Energies -830.502857 Eh
Sum of electronic and thermal Enthalpies -830.501913 Eh
Sum of electronic and thermal Free Energies -830.570882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 0.5265 -0.2758 1.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0377 -114.5297 -124.4760 -9.6887 -2.3032 0.9168

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