GENERAL INFO

Title: 000024044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 4
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: -841.734166247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6636 -2.1474 -0.2126 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7543 -113.4372 -105.8012 -0.8522 -0.2486 0.5369

JOB |

Energies

Energy Value Units
SCF Done: -841.734149657 Eh
Zero-point correction 0.248454 Eh
Thermal correction to Energy 0.265419 Eh
Thermal correction to Enthalpy 0.266363 Eh
Thermal correction to Gibbs Free Energy 0.201055 Eh
Sum of electronic and zero-point Energies -841.485696 Eh
Sum of electronic and thermal Energies -841.468731 Eh
Sum of electronic and thermal Enthalpies -841.467786 Eh
Sum of electronic and thermal Free Energies -841.533095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6770 2.1194 0.3059 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5304 -113.3153 -105.8436 1.0778 0.4426 0.0633

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