GENERAL INFO

Title: 000209512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -830.932630689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6331 -0.6444 -0.6092 1.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3138 -119.1180 -116.8520 -2.6581 -0.9053 4.6951

JOB |

Energies

Energy Value Units
SCF Done: -830.932623450 Eh
Zero-point correction 0.413226 Eh
Thermal correction to Energy 0.432135 Eh
Thermal correction to Enthalpy 0.433080 Eh
Thermal correction to Gibbs Free Energy 0.365222 Eh
Sum of electronic and zero-point Energies -830.519398 Eh
Sum of electronic and thermal Energies -830.500488 Eh
Sum of electronic and thermal Enthalpies -830.499544 Eh
Sum of electronic and thermal Free Energies -830.567402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6570 -0.7811 -0.3819 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3457 -117.0260 -119.0852 -2.5093 -0.3647 4.8973

Report data Creative Commons License
This HTML file Creative Commons License