GENERAL INFO

Title: 000066213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -655.001319345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6582 -77.9483 -77.9480 0.0013 0.0044 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -655.001316513 Eh
Zero-point correction 0.283383 Eh
Thermal correction to Energy 0.301026 Eh
Thermal correction to Enthalpy 0.301971 Eh
Thermal correction to Gibbs Free Energy 0.236311 Eh
Sum of electronic and zero-point Energies -654.717933 Eh
Sum of electronic and thermal Energies -654.700290 Eh
Sum of electronic and thermal Enthalpies -654.699346 Eh
Sum of electronic and thermal Free Energies -654.765005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6579 -77.9483 -77.9485 0.0005 -0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License