GENERAL INFO

Title: 000033771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21642
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: -840.481549780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5719 2.8344 -0.0003 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2642 -122.8350 -103.3387 -3.7576 -0.0018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -840.481552722 Eh
Zero-point correction 0.224185 Eh
Thermal correction to Energy 0.240918 Eh
Thermal correction to Enthalpy 0.241862 Eh
Thermal correction to Gibbs Free Energy 0.180117 Eh
Sum of electronic and zero-point Energies -840.257368 Eh
Sum of electronic and thermal Energies -840.240635 Eh
Sum of electronic and thermal Enthalpies -840.239690 Eh
Sum of electronic and thermal Free Energies -840.301436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5543 -2.8379 0.0003 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4063 -122.9920 -103.3388 3.8163 0.0018 0.0000

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