GENERAL INFO

Title: 000107321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.658858123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9516 2.7395 -0.9927 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9354 -80.2444 -82.7961 6.6089 4.0817 -0.4893

JOB |

Energies

Energy Value Units
SCF Done: -652.658841871 Eh
Zero-point correction 0.240071 Eh
Thermal correction to Energy 0.256190 Eh
Thermal correction to Enthalpy 0.257134 Eh
Thermal correction to Gibbs Free Energy 0.193527 Eh
Sum of electronic and zero-point Energies -652.418771 Eh
Sum of electronic and thermal Energies -652.402652 Eh
Sum of electronic and thermal Enthalpies -652.401708 Eh
Sum of electronic and thermal Free Energies -652.465315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0656 -2.7875 -0.6995 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4086 -79.3404 -82.7995 6.6288 -4.8604 0.1484

Report data Creative Commons License
This HTML file Creative Commons License