GENERAL INFO

Title: 000089587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.829045836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 3.3963 -1.7091 3.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7425 -114.2673 -116.8790 2.0415 0.1453 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -917.829058993 Eh
Zero-point correction 0.260082 Eh
Thermal correction to Energy 0.278238 Eh
Thermal correction to Enthalpy 0.279182 Eh
Thermal correction to Gibbs Free Energy 0.212059 Eh
Sum of electronic and zero-point Energies -917.568977 Eh
Sum of electronic and thermal Energies -917.550821 Eh
Sum of electronic and thermal Enthalpies -917.549877 Eh
Sum of electronic and thermal Free Energies -917.617000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5302 -3.7779 0.1412 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8436 -113.7938 -116.4430 -2.3709 -1.1277 1.3763

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