GENERAL INFO

Title: 000046275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -832.130319106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 -0.3309 -1.3197 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0505 -125.8380 -119.8054 3.5275 -1.6798 -2.6904

JOB |

Energies

Energy Value Units
SCF Done: -832.130217252 Eh
Zero-point correction 0.431261 Eh
Thermal correction to Energy 0.453311 Eh
Thermal correction to Enthalpy 0.454255 Eh
Thermal correction to Gibbs Free Energy 0.375716 Eh
Sum of electronic and zero-point Energies -831.698957 Eh
Sum of electronic and thermal Energies -831.676907 Eh
Sum of electronic and thermal Enthalpies -831.675963 Eh
Sum of electronic and thermal Free Energies -831.754501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4236 0.5592 -1.2791 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4524 -126.7080 -119.6250 1.6128 1.9181 2.2079

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