GENERAL INFO

Title: 000142033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.870422807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0815 1.6026 0.8850 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3954 -89.9964 -104.4369 -4.4656 2.3330 -3.5052

JOB |

Energies

Energy Value Units
SCF Done: -842.870418413 Eh
Zero-point correction 0.268353 Eh
Thermal correction to Energy 0.286760 Eh
Thermal correction to Enthalpy 0.287705 Eh
Thermal correction to Gibbs Free Energy 0.220470 Eh
Sum of electronic and zero-point Energies -842.602066 Eh
Sum of electronic and thermal Energies -842.583658 Eh
Sum of electronic and thermal Enthalpies -842.582714 Eh
Sum of electronic and thermal Free Energies -842.649948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0739 -1.7061 0.7447 7.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2119 -90.2020 -104.3496 -4.5307 -2.3528 3.9622

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