GENERAL INFO

Title: 000032013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -879.764260454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 -2.9131 -2.0261 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2486 -101.0936 -112.6625 -8.1550 6.3290 0.8177

JOB |

Energies

Energy Value Units
SCF Done: -879.764252711 Eh
Zero-point correction 0.252345 Eh
Thermal correction to Energy 0.270443 Eh
Thermal correction to Enthalpy 0.271387 Eh
Thermal correction to Gibbs Free Energy 0.205251 Eh
Sum of electronic and zero-point Energies -879.511908 Eh
Sum of electronic and thermal Energies -879.493810 Eh
Sum of electronic and thermal Enthalpies -879.492866 Eh
Sum of electronic and thermal Free Energies -879.559001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 -3.3456 1.2511 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9673 -101.2721 -112.8612 7.0821 8.0112 1.7397

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