GENERAL INFO

Title: 000085839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -690.695719364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6671 0.1601 -0.0029 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4508 -95.7314 -83.1821 0.2085 0.0066 0.2663

JOB |

Energies

Energy Value Units
SCF Done: -690.695720697 Eh
Zero-point correction 0.245911 Eh
Thermal correction to Energy 0.262507 Eh
Thermal correction to Enthalpy 0.263451 Eh
Thermal correction to Gibbs Free Energy 0.198335 Eh
Sum of electronic and zero-point Energies -690.449810 Eh
Sum of electronic and thermal Energies -690.433214 Eh
Sum of electronic and thermal Enthalpies -690.432270 Eh
Sum of electronic and thermal Free Energies -690.497386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6676 -0.1555 -0.0010 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0126 -95.7395 -83.1765 -0.3305 -0.0077 0.0058

Report data Creative Commons License
This HTML file Creative Commons License