GENERAL INFO

Title: 000261865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.858896004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5172 0.4120 -0.3280 2.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0656 -104.8263 -105.0611 -8.0045 -1.4210 6.6906

JOB |

Energies

Energy Value Units
SCF Done: -917.858836990 Eh
Zero-point correction 0.260824 Eh
Thermal correction to Energy 0.278683 Eh
Thermal correction to Enthalpy 0.279627 Eh
Thermal correction to Gibbs Free Energy 0.211930 Eh
Sum of electronic and zero-point Energies -917.598013 Eh
Sum of electronic and thermal Energies -917.580154 Eh
Sum of electronic and thermal Enthalpies -917.579210 Eh
Sum of electronic and thermal Free Energies -917.646907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4944 -0.6140 0.1185 2.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8146 -103.2351 -105.5543 5.4957 -1.2300 7.2866

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