GENERAL INFO

Title: 000012966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -691.904516198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3068 -0.1461 -2.5742 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8913 -82.6250 -89.1826 2.7160 3.3656 1.7818

JOB |

Energies

Energy Value Units
SCF Done: -691.904507245 Eh
Zero-point correction 0.267590 Eh
Thermal correction to Energy 0.285147 Eh
Thermal correction to Enthalpy 0.286091 Eh
Thermal correction to Gibbs Free Energy 0.219957 Eh
Sum of electronic and zero-point Energies -691.636917 Eh
Sum of electronic and thermal Energies -691.619360 Eh
Sum of electronic and thermal Enthalpies -691.618416 Eh
Sum of electronic and thermal Free Energies -691.684550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 -1.3205 -2.1937 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3926 -82.4194 -89.7984 2.8386 2.6889 -1.2197

Report data Creative Commons License
This HTML file Creative Commons License