GENERAL INFO

Title: 000081009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50284
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: -691.671810836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 -3.7956 0.1723 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1147 -86.2717 -92.2999 6.9086 -0.3082 -0.3876

JOB |

Energies

Energy Value Units
SCF Done: -691.671819158 Eh
Zero-point correction 0.254913 Eh
Thermal correction to Energy 0.270637 Eh
Thermal correction to Enthalpy 0.271581 Eh
Thermal correction to Gibbs Free Energy 0.210247 Eh
Sum of electronic and zero-point Energies -691.416906 Eh
Sum of electronic and thermal Energies -691.401182 Eh
Sum of electronic and thermal Enthalpies -691.400238 Eh
Sum of electronic and thermal Free Energies -691.461572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 -3.8019 0.0044 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1500 -86.5139 -92.3229 -7.5482 -0.0215 0.0420

Report data Creative Commons License
This HTML file Creative Commons License