GENERAL INFO

Title: 000239103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35NO
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: -835.726793131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3472 -0.9666 0.7518 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2547 -123.5106 -126.8587 7.5578 -3.8933 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -835.726722745 Eh
Zero-point correction 0.495801 Eh
Thermal correction to Energy 0.521239 Eh
Thermal correction to Enthalpy 0.522183 Eh
Thermal correction to Gibbs Free Energy 0.436367 Eh
Sum of electronic and zero-point Energies -835.230922 Eh
Sum of electronic and thermal Energies -835.205484 Eh
Sum of electronic and thermal Enthalpies -835.204540 Eh
Sum of electronic and thermal Free Energies -835.290356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 -1.0095 0.7054 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3988 -123.5119 -126.8544 7.9469 -3.6770 0.1869

Report data Creative Commons License
This HTML file Creative Commons License