GENERAL INFO

Title: 000029331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22474
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: -540.585862737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 2.2819 -0.8527 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5200 -66.3914 -68.1289 4.8120 -10.9780 3.0553

JOB |

Energies

Energy Value Units
SCF Done: -540.585870489 Eh
Zero-point correction 0.253219 Eh
Thermal correction to Energy 0.267696 Eh
Thermal correction to Enthalpy 0.268640 Eh
Thermal correction to Gibbs Free Energy 0.209561 Eh
Sum of electronic and zero-point Energies -540.332652 Eh
Sum of electronic and thermal Energies -540.318175 Eh
Sum of electronic and thermal Enthalpies -540.317231 Eh
Sum of electronic and thermal Free Energies -540.376310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -2.2461 -0.9479 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8169 -66.1848 -68.0400 4.3457 11.0150 -2.9196

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