GENERAL INFO

Title: 000296885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.613823556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 -1.0433 0.0871 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2383 -85.5138 -99.4751 -1.0957 -10.3692 3.0607

JOB |

Energies

Energy Value Units
SCF Done: -765.613814972 Eh
Zero-point correction 0.240961 Eh
Thermal correction to Energy 0.254499 Eh
Thermal correction to Enthalpy 0.255444 Eh
Thermal correction to Gibbs Free Energy 0.199488 Eh
Sum of electronic and zero-point Energies -765.372854 Eh
Sum of electronic and thermal Energies -765.359316 Eh
Sum of electronic and thermal Enthalpies -765.358371 Eh
Sum of electronic and thermal Free Energies -765.414327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3117 1.0212 0.0571 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0817 -86.7290 -98.5044 -0.3286 10.4595 4.8756

Report data Creative Commons License
This HTML file Creative Commons License