GENERAL INFO

Title: 000101145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.439578495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8354 1.1918 0.5500 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0951 -69.6787 -67.2742 3.6576 3.3645 0.8296

JOB |

Energies

Energy Value Units
SCF Done: -539.439572469 Eh
Zero-point correction 0.230648 Eh
Thermal correction to Energy 0.244852 Eh
Thermal correction to Enthalpy 0.245796 Eh
Thermal correction to Gibbs Free Energy 0.187252 Eh
Sum of electronic and zero-point Energies -539.208925 Eh
Sum of electronic and thermal Energies -539.194720 Eh
Sum of electronic and thermal Enthalpies -539.193776 Eh
Sum of electronic and thermal Free Energies -539.252320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8249 1.2730 0.4279 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4821 -69.7820 -67.2197 4.1294 2.8274 1.0153

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