GENERAL INFO

Title: 000251262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O4
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: -614.562640488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 0.5206 -3.7954 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9185 -76.4184 -77.0962 -9.1928 5.1947 -0.4094

JOB |

Energies

Energy Value Units
SCF Done: -614.562625180 Eh
Zero-point correction 0.235161 Eh
Thermal correction to Energy 0.250399 Eh
Thermal correction to Enthalpy 0.251344 Eh
Thermal correction to Gibbs Free Energy 0.189485 Eh
Sum of electronic and zero-point Energies -614.327464 Eh
Sum of electronic and thermal Energies -614.312226 Eh
Sum of electronic and thermal Enthalpies -614.311282 Eh
Sum of electronic and thermal Free Energies -614.373140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 -3.6725 0.6127 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5838 -75.4037 -73.9870 6.5093 7.5775 1.8865

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