GENERAL INFO

Title: 000232581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O3
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: -540.590092152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8246 0.7533 -0.5011 1.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1115 -72.8478 -67.9030 -5.6831 1.7422 -6.0072

JOB |

Energies

Energy Value Units
SCF Done: -540.590110079 Eh
Zero-point correction 0.252833 Eh
Thermal correction to Energy 0.267697 Eh
Thermal correction to Enthalpy 0.268641 Eh
Thermal correction to Gibbs Free Energy 0.209017 Eh
Sum of electronic and zero-point Energies -540.337277 Eh
Sum of electronic and thermal Energies -540.322413 Eh
Sum of electronic and thermal Enthalpies -540.321469 Eh
Sum of electronic and thermal Free Energies -540.381093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 0.0000 -0.8638 1.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6608 -74.5562 -66.7475 -2.0214 -5.3483 -4.6569

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