GENERAL INFO

Title: 000226747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.663095932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7043 0.2639 2.1669 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9266 -77.0433 -76.2270 7.1574 -3.9880 5.9039

JOB |

Energies

Energy Value Units
SCF Done: -578.663097800 Eh
Zero-point correction 0.261000 Eh
Thermal correction to Energy 0.275111 Eh
Thermal correction to Enthalpy 0.276055 Eh
Thermal correction to Gibbs Free Energy 0.218634 Eh
Sum of electronic and zero-point Energies -578.402097 Eh
Sum of electronic and thermal Energies -578.387987 Eh
Sum of electronic and thermal Enthalpies -578.387042 Eh
Sum of electronic and thermal Free Energies -578.444463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7296 0.1896 2.1427 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5178 -77.4518 -75.7843 7.4400 -4.1518 5.6787

Report data Creative Commons License
This HTML file Creative Commons License