GENERAL INFO

Title: 000159124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -691.618787095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 -1.3729 0.1068 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1681 -88.4379 -91.0934 -2.9967 0.6764 -0.1261

JOB |

Energies

Energy Value Units
SCF Done: -691.618750351 Eh
Zero-point correction 0.255190 Eh
Thermal correction to Energy 0.269740 Eh
Thermal correction to Enthalpy 0.270684 Eh
Thermal correction to Gibbs Free Energy 0.210968 Eh
Sum of electronic and zero-point Energies -691.363560 Eh
Sum of electronic and thermal Energies -691.349011 Eh
Sum of electronic and thermal Enthalpies -691.348066 Eh
Sum of electronic and thermal Free Energies -691.407782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 -1.3754 0.0435 1.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5429 -88.5496 -91.1093 -3.3211 0.2167 0.0357

Report data Creative Commons License
This HTML file Creative Commons License