GENERAL INFO

Title: 000222192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.410610215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0976 1.6831 0.4389 2.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4045 -72.1976 -75.2924 -1.3510 0.3192 3.0127

JOB |

Energies

Energy Value Units
SCF Done: -613.410589251 Eh
Zero-point correction 0.211071 Eh
Thermal correction to Energy 0.225955 Eh
Thermal correction to Enthalpy 0.226899 Eh
Thermal correction to Gibbs Free Energy 0.167440 Eh
Sum of electronic and zero-point Energies -613.199518 Eh
Sum of electronic and thermal Energies -613.184634 Eh
Sum of electronic and thermal Enthalpies -613.183690 Eh
Sum of electronic and thermal Free Energies -613.243150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 1.7080 -0.1549 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4029 -71.0879 -76.1788 1.4908 0.4793 -2.3624

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