GENERAL INFO

Title: 000066183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39609
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: -841.686003845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.5816 0.0023 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5247 -107.6110 -102.2879 0.0030 2.9735 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -841.686012184 Eh
Zero-point correction 0.246384 Eh
Thermal correction to Energy 0.264342 Eh
Thermal correction to Enthalpy 0.265286 Eh
Thermal correction to Gibbs Free Energy 0.197177 Eh
Sum of electronic and zero-point Energies -841.439628 Eh
Sum of electronic and thermal Energies -841.421671 Eh
Sum of electronic and thermal Enthalpies -841.420726 Eh
Sum of electronic and thermal Free Energies -841.488835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5818 0.0010 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2832 -108.3376 -102.5299 -0.0020 1.4360 -0.0024

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