GENERAL INFO

Title: 000261677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169005
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: -765.600646975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 0.3414 -0.1794 0.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8221 -99.2500 -90.3485 -0.4488 -0.8426 -8.4754

JOB |

Energies

Energy Value Units
SCF Done: -765.600683999 Eh
Zero-point correction 0.239904 Eh
Thermal correction to Energy 0.253447 Eh
Thermal correction to Enthalpy 0.254391 Eh
Thermal correction to Gibbs Free Energy 0.199248 Eh
Sum of electronic and zero-point Energies -765.360780 Eh
Sum of electronic and thermal Energies -765.347237 Eh
Sum of electronic and thermal Enthalpies -765.346293 Eh
Sum of electronic and thermal Free Energies -765.401436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4096 0.3563 0.1538 0.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8646 -97.7731 -91.8273 0.3008 -0.8401 9.1020

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