GENERAL INFO

Title: 000176217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -615.711766047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0250 0.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5059 -76.3351 -73.7750 31.1117 -0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -615.711767622 Eh
Zero-point correction 0.257558 Eh
Thermal correction to Energy 0.273752 Eh
Thermal correction to Enthalpy 0.274696 Eh
Thermal correction to Gibbs Free Energy 0.210803 Eh
Sum of electronic and zero-point Energies -615.454210 Eh
Sum of electronic and thermal Energies -615.438015 Eh
Sum of electronic and thermal Enthalpies -615.437071 Eh
Sum of electronic and thermal Free Energies -615.500964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0250 0.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0670 -76.7739 -73.7752 -30.9612 0.0014 0.0003

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