GENERAL INFO

Title: 000215343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.624626956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7827 -1.0411 0.4220 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0439 -89.6066 -95.2004 1.2978 2.8837 -0.8479

JOB |

Energies

Energy Value Units
SCF Done: -691.624581504 Eh
Zero-point correction 0.256487 Eh
Thermal correction to Energy 0.271140 Eh
Thermal correction to Enthalpy 0.272084 Eh
Thermal correction to Gibbs Free Energy 0.214412 Eh
Sum of electronic and zero-point Energies -691.368094 Eh
Sum of electronic and thermal Energies -691.353442 Eh
Sum of electronic and thermal Enthalpies -691.352497 Eh
Sum of electronic and thermal Free Energies -691.410169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7449 0.8902 0.7261 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2468 -90.6453 -93.9277 2.0103 -4.0438 2.1169

Report data Creative Commons License
This HTML file Creative Commons License