GENERAL INFO

Title: 000145339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.590225978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5789 -1.0807 0.0089 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5654 -65.9355 -68.5956 1.7828 1.1740 -1.6269

JOB |

Energies

Energy Value Units
SCF Done: -540.590219755 Eh
Zero-point correction 0.251689 Eh
Thermal correction to Energy 0.266601 Eh
Thermal correction to Enthalpy 0.267545 Eh
Thermal correction to Gibbs Free Energy 0.210910 Eh
Sum of electronic and zero-point Energies -540.338531 Eh
Sum of electronic and thermal Energies -540.323619 Eh
Sum of electronic and thermal Enthalpies -540.322674 Eh
Sum of electronic and thermal Free Energies -540.379310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 0.7918 -0.5512 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9238 -67.7889 -66.3961 -2.2571 -0.0600 -1.9347

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