GENERAL INFO

Title: 000075689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.642996216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 2.1294 2.4327 4.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2661 -111.6799 -106.5897 2.2463 10.8452 -3.5554

JOB |

Energies

Energy Value Units
SCF Done: -842.642954730 Eh
Zero-point correction 0.254531 Eh
Thermal correction to Energy 0.271853 Eh
Thermal correction to Enthalpy 0.272797 Eh
Thermal correction to Gibbs Free Energy 0.207760 Eh
Sum of electronic and zero-point Energies -842.388423 Eh
Sum of electronic and thermal Energies -842.371102 Eh
Sum of electronic and thermal Enthalpies -842.370157 Eh
Sum of electronic and thermal Free Energies -842.435194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3866 -3.1978 -0.4915 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4204 -111.5182 -107.6316 10.8815 -2.3346 -4.1815

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