GENERAL INFO

Title: 000140666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -653.806627733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9536 -0.9720 4.0975 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2125 -77.1942 -83.9213 -14.3154 5.9912 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -653.806572048 Eh
Zero-point correction 0.261212 Eh
Thermal correction to Energy 0.277069 Eh
Thermal correction to Enthalpy 0.278013 Eh
Thermal correction to Gibbs Free Energy 0.216480 Eh
Sum of electronic and zero-point Energies -653.545360 Eh
Sum of electronic and thermal Energies -653.529503 Eh
Sum of electronic and thermal Enthalpies -653.528559 Eh
Sum of electronic and thermal Free Energies -653.590092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8984 -0.5573 4.1999 4.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1546 -77.8736 -83.5470 -13.5765 7.1148 -0.8940

Report data Creative Commons License
This HTML file Creative Commons License