GENERAL INFO

Title: 000115501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 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: -941.522966078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 1.0611 3.1274 3.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7810 -126.5540 -140.4812 -0.9884 -0.5215 -1.7899

JOB |

Energies

Energy Value Units
SCF Done: -941.522918885 Eh
Zero-point correction 0.440757 Eh
Thermal correction to Energy 0.465204 Eh
Thermal correction to Enthalpy 0.466148 Eh
Thermal correction to Gibbs Free Energy 0.383958 Eh
Sum of electronic and zero-point Energies -941.082162 Eh
Sum of electronic and thermal Energies -941.057715 Eh
Sum of electronic and thermal Enthalpies -941.056771 Eh
Sum of electronic and thermal Free Energies -941.138961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0508 -0.9856 -3.1515 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8517 -126.4091 -140.4696 1.3137 1.0904 -1.4027

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