GENERAL INFO

Title: 000200315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120244
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: -832.118725109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 0.3935 0.9453 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8614 -126.9430 -121.8878 8.4644 -0.4060 -1.8882

JOB |

Energies

Energy Value Units
SCF Done: -832.118729918 Eh
Zero-point correction 0.430972 Eh
Thermal correction to Energy 0.453162 Eh
Thermal correction to Enthalpy 0.454106 Eh
Thermal correction to Gibbs Free Energy 0.379670 Eh
Sum of electronic and zero-point Energies -831.687758 Eh
Sum of electronic and thermal Energies -831.665568 Eh
Sum of electronic and thermal Enthalpies -831.664624 Eh
Sum of electronic and thermal Free Energies -831.739060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 0.4147 0.9902 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2650 -127.3334 -121.9103 7.8436 -0.7773 -2.1906

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