GENERAL INFO

Title: 000286886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.694835651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -2.6486 1.1104 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9734 -109.4225 -110.7017 4.4231 7.2121 3.6949

JOB |

Energies

Energy Value Units
SCF Done: -841.694858072 Eh
Zero-point correction 0.247616 Eh
Thermal correction to Energy 0.264883 Eh
Thermal correction to Enthalpy 0.265827 Eh
Thermal correction to Gibbs Free Energy 0.200946 Eh
Sum of electronic and zero-point Energies -841.447242 Eh
Sum of electronic and thermal Energies -841.429975 Eh
Sum of electronic and thermal Enthalpies -841.429031 Eh
Sum of electronic and thermal Free Energies -841.493912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4078 2.5365 -1.1926 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1703 -109.0902 -111.8255 -6.6781 -5.3134 4.2144

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