GENERAL INFO

Title: 000008645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 3
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: -982.425028899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 -0.6851 1.3057 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0630 -125.4238 -136.6099 1.6396 -0.3864 1.6867

JOB |

Energies

Energy Value Units
SCF Done: -982.424914276 Eh
Zero-point correction 0.436837 Eh
Thermal correction to Energy 0.461591 Eh
Thermal correction to Enthalpy 0.462536 Eh
Thermal correction to Gibbs Free Energy 0.381021 Eh
Sum of electronic and zero-point Energies -981.988077 Eh
Sum of electronic and thermal Energies -981.963323 Eh
Sum of electronic and thermal Enthalpies -981.962379 Eh
Sum of electronic and thermal Free Energies -982.043894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2885 0.6818 -1.3327 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3411 -125.1362 -136.4689 -2.1488 1.2521 1.3589

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