GENERAL INFO

Title: 000078360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 3
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: -814.197058984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 0.3727 -0.0142 0.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2909 -121.2178 -111.5398 -31.4260 -0.0638 -0.1091

JOB |

Energies

Energy Value Units
SCF Done: -814.197057969 Eh
Zero-point correction 0.427181 Eh
Thermal correction to Energy 0.450775 Eh
Thermal correction to Enthalpy 0.451720 Eh
Thermal correction to Gibbs Free Energy 0.369077 Eh
Sum of electronic and zero-point Energies -813.769877 Eh
Sum of electronic and thermal Energies -813.746283 Eh
Sum of electronic and thermal Enthalpies -813.745338 Eh
Sum of electronic and thermal Free Energies -813.827981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 0.3712 0.0152 0.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1777 -121.4241 -111.5390 31.3611 0.0862 0.0133

Report data Creative Commons License
This HTML file Creative Commons License