GENERAL INFO

Title: 000026305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17060
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: -841.727548854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0242 -4.5677 0.3673 9.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3332 -102.2756 -104.4472 -18.9949 -0.4095 -1.4919

JOB |

Energies

Energy Value Units
SCF Done: -841.727552790 Eh
Zero-point correction 0.248293 Eh
Thermal correction to Energy 0.264502 Eh
Thermal correction to Enthalpy 0.265447 Eh
Thermal correction to Gibbs Free Energy 0.204455 Eh
Sum of electronic and zero-point Energies -841.479260 Eh
Sum of electronic and thermal Energies -841.463050 Eh
Sum of electronic and thermal Enthalpies -841.462106 Eh
Sum of electronic and thermal Free Energies -841.523098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1269 4.3664 -0.5223 9.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5076 -101.6678 -104.2770 19.7660 -0.8696 -1.7664

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