GENERAL INFO

Title: 000135968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.403330367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.4342 0.0009 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7882 -66.4640 -73.8420 -0.0002 12.6910 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -613.403328517 Eh
Zero-point correction 0.211900 Eh
Thermal correction to Energy 0.225907 Eh
Thermal correction to Enthalpy 0.226852 Eh
Thermal correction to Gibbs Free Energy 0.166571 Eh
Sum of electronic and zero-point Energies -613.191429 Eh
Sum of electronic and thermal Energies -613.177421 Eh
Sum of electronic and thermal Enthalpies -613.176477 Eh
Sum of electronic and thermal Free Energies -613.236758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.4342 -0.0012 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6107 -66.6007 -74.0195 -0.0016 -12.7243 0.0024

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