GENERAL INFO

Title: 000026898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 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: -887.436665050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2821 -2.5146 -1.2853 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5271 -135.4786 -124.9874 6.8496 -2.3218 3.2702

JOB |

Energies

Energy Value Units
SCF Done: -887.436662102 Eh
Zero-point correction 0.446103 Eh
Thermal correction to Energy 0.470471 Eh
Thermal correction to Enthalpy 0.471415 Eh
Thermal correction to Gibbs Free Energy 0.392256 Eh
Sum of electronic and zero-point Energies -886.990559 Eh
Sum of electronic and thermal Energies -886.966191 Eh
Sum of electronic and thermal Enthalpies -886.965247 Eh
Sum of electronic and thermal Free Energies -887.044406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2857 -2.4957 1.3153 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0776 -135.7906 -124.8661 -6.7147 -2.3389 -3.1174

Report data Creative Commons License
This HTML file Creative Commons License