GENERAL INFO

Title: 000012893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.505468205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2937 -0.1679 1.1687 1.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0154 -97.8015 -100.0162 -1.6121 2.4435 -2.3024

JOB |

Energies

Energy Value Units
SCF Done: -840.505415598 Eh
Zero-point correction 0.226626 Eh
Thermal correction to Energy 0.242210 Eh
Thermal correction to Enthalpy 0.243154 Eh
Thermal correction to Gibbs Free Energy 0.180733 Eh
Sum of electronic and zero-point Energies -840.278789 Eh
Sum of electronic and thermal Energies -840.263206 Eh
Sum of electronic and thermal Enthalpies -840.262261 Eh
Sum of electronic and thermal Free Energies -840.324683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 0.1959 -1.1731 1.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2265 -97.1866 -100.4760 2.4667 -1.6865 -2.2507

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