GENERAL INFO

Title: 000096268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64451
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: -613.417616630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0788 2.1585 1.4079 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7556 -78.2948 -73.0948 -2.7704 -5.7721 -3.3262

JOB |

Energies

Energy Value Units
SCF Done: -613.417612658 Eh
Zero-point correction 0.213673 Eh
Thermal correction to Energy 0.227569 Eh
Thermal correction to Enthalpy 0.228513 Eh
Thermal correction to Gibbs Free Energy 0.169722 Eh
Sum of electronic and zero-point Energies -613.203939 Eh
Sum of electronic and thermal Energies -613.190044 Eh
Sum of electronic and thermal Enthalpies -613.189100 Eh
Sum of electronic and thermal Free Energies -613.247891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 2.1228 1.4725 2.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7424 -78.1931 -73.2542 -2.4849 -5.8419 -3.5408

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