GENERAL INFO

Title: 000095218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61152
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: -538.204820220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7784 1.7809 0.5897 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9429 -67.8646 -68.5617 5.8109 -6.1487 0.6805

JOB |

Energies

Energy Value Units
SCF Done: -538.204802721 Eh
Zero-point correction 0.207445 Eh
Thermal correction to Energy 0.220986 Eh
Thermal correction to Enthalpy 0.221930 Eh
Thermal correction to Gibbs Free Energy 0.165601 Eh
Sum of electronic and zero-point Energies -537.997358 Eh
Sum of electronic and thermal Energies -537.983817 Eh
Sum of electronic and thermal Enthalpies -537.982873 Eh
Sum of electronic and thermal Free Energies -538.039202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7898 -1.7465 0.6553 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6499 -67.8843 -68.5132 6.4798 5.8160 -0.6521

Report data Creative Commons License
This HTML file Creative Commons License