GENERAL INFO

Title: 000061183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.236299825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4082 0.6304 -1.1500 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6415 -68.7765 -67.0348 -7.5770 -5.2507 -3.5025

JOB |

Energies

Energy Value Units
SCF Done: -538.236294894 Eh
Zero-point correction 0.210762 Eh
Thermal correction to Energy 0.223030 Eh
Thermal correction to Enthalpy 0.223974 Eh
Thermal correction to Gibbs Free Energy 0.168938 Eh
Sum of electronic and zero-point Energies -538.025533 Eh
Sum of electronic and thermal Energies -538.013265 Eh
Sum of electronic and thermal Enthalpies -538.012320 Eh
Sum of electronic and thermal Free Energies -538.067357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 0.4897 -1.1633 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5067 -69.5865 -66.3031 -7.8814 -4.6735 -3.3316

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