GENERAL INFO

Title: 000268487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.233628302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0435 0.9221 1.3347 7.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7034 -65.9143 -65.0932 0.8331 1.8542 2.3576

JOB |

Energies

Energy Value Units
SCF Done: -538.233678278 Eh
Zero-point correction 0.210819 Eh
Thermal correction to Energy 0.222691 Eh
Thermal correction to Enthalpy 0.223635 Eh
Thermal correction to Gibbs Free Energy 0.173055 Eh
Sum of electronic and zero-point Energies -538.022859 Eh
Sum of electronic and thermal Energies -538.010987 Eh
Sum of electronic and thermal Enthalpies -538.010043 Eh
Sum of electronic and thermal Free Energies -538.060623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0408 -0.8421 1.4007 7.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0146 -65.4449 -65.5885 0.4335 -2.3189 -2.4556

Report data Creative Commons License
This HTML file Creative Commons License