GENERAL INFO

Title: 000133682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68209
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: -832.098081970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7465 -0.8206 -3.1448 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7883 -126.8275 -121.4685 8.8515 8.2677 -7.1603

JOB |

Energies

Energy Value Units
SCF Done: -832.098080020 Eh
Zero-point correction 0.425991 Eh
Thermal correction to Energy 0.450707 Eh
Thermal correction to Enthalpy 0.451651 Eh
Thermal correction to Gibbs Free Energy 0.367585 Eh
Sum of electronic and zero-point Energies -831.672089 Eh
Sum of electronic and thermal Energies -831.647373 Eh
Sum of electronic and thermal Enthalpies -831.646429 Eh
Sum of electronic and thermal Free Energies -831.730495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7187 0.7927 3.1583 3.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4829 -126.7367 -121.9862 -8.6662 -7.8860 -7.4184

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