GENERAL INFO

Title: 000160600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102003
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: -840.529004081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5101 -5.4519 -1.4382 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1248 -110.1903 -103.7925 14.7548 -3.1184 -3.7645

JOB |

Energies

Energy Value Units
SCF Done: -840.529001345 Eh
Zero-point correction 0.226070 Eh
Thermal correction to Energy 0.241640 Eh
Thermal correction to Enthalpy 0.242584 Eh
Thermal correction to Gibbs Free Energy 0.183428 Eh
Sum of electronic and zero-point Energies -840.302931 Eh
Sum of electronic and thermal Energies -840.287362 Eh
Sum of electronic and thermal Enthalpies -840.286417 Eh
Sum of electronic and thermal Free Energies -840.345574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4751 5.5492 -1.0506 5.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1619 -110.5724 -103.5183 15.3546 3.7919 2.9831

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