GENERAL INFO

Title: 000134007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 4
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: -1001.09994593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8752 -0.9048 0.0098 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5642 -116.7301 -134.8652 20.7629 -3.3318 10.2489

JOB |

Energies

Energy Value Units
SCF Done: -1001.09991726 Eh
Zero-point correction 0.408296 Eh
Thermal correction to Energy 0.430070 Eh
Thermal correction to Enthalpy 0.431014 Eh
Thermal correction to Gibbs Free Energy 0.359968 Eh
Sum of electronic and zero-point Energies -1000.691621 Eh
Sum of electronic and thermal Energies -1000.669847 Eh
Sum of electronic and thermal Enthalpies -1000.668903 Eh
Sum of electronic and thermal Free Energies -1000.739949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8895 -0.8012 0.1814 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7303 -115.6536 -136.5684 21.2140 -4.9646 7.9820

Report data Creative Commons License
This HTML file Creative Commons License