GENERAL INFO

Title: 000106458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.376765115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0053 -1.9849 0.9386 2.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6320 -76.8247 -68.7221 -9.5347 -5.2877 -4.4712

JOB |

Energies

Energy Value Units
SCF Done: -613.376749367 Eh
Zero-point correction 0.213271 Eh
Thermal correction to Energy 0.226132 Eh
Thermal correction to Enthalpy 0.227076 Eh
Thermal correction to Gibbs Free Energy 0.171923 Eh
Sum of electronic and zero-point Energies -613.163478 Eh
Sum of electronic and thermal Energies -613.150618 Eh
Sum of electronic and thermal Enthalpies -613.149673 Eh
Sum of electronic and thermal Free Energies -613.204827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 -2.1586 -0.6173 2.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3858 -68.9186 -76.8124 -3.4867 -10.1423 -4.8737

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