GENERAL INFO

Title: 000202819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121073
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: -538.254474763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1578 0.5193 -0.1750 0.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1028 -67.8088 -65.9677 10.1109 7.9864 -3.0278

JOB |

Energies

Energy Value Units
SCF Done: -538.254467517 Eh
Zero-point correction 0.212535 Eh
Thermal correction to Energy 0.223956 Eh
Thermal correction to Enthalpy 0.224900 Eh
Thermal correction to Gibbs Free Energy 0.174267 Eh
Sum of electronic and zero-point Energies -538.041933 Eh
Sum of electronic and thermal Energies -538.030512 Eh
Sum of electronic and thermal Enthalpies -538.029567 Eh
Sum of electronic and thermal Free Energies -538.080200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 0.5199 -0.1746 0.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6309 -68.0029 -66.2203 10.1176 8.0579 -3.2687

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