GENERAL INFO

Title: 000031695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -993.988681469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 0.1240 -2.2420 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6780 -123.2965 -120.2901 4.3775 -1.8354 6.0748

JOB |

Energies

Energy Value Units
SCF Done: -993.988651147 Eh
Zero-point correction 0.275510 Eh
Thermal correction to Energy 0.292820 Eh
Thermal correction to Enthalpy 0.293764 Eh
Thermal correction to Gibbs Free Energy 0.229402 Eh
Sum of electronic and zero-point Energies -993.713142 Eh
Sum of electronic and thermal Energies -993.695832 Eh
Sum of electronic and thermal Enthalpies -993.694887 Eh
Sum of electronic and thermal Free Energies -993.759249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 -0.1867 2.2373 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1899 -123.9050 -120.0904 -3.8384 1.3280 6.0291

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