GENERAL INFO

Title: 000091793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58846
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: -842.676815970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1672 -0.8378 -0.9473 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3837 -119.6176 -106.2885 -6.2508 4.4963 -3.6596

JOB |

Energies

Energy Value Units
SCF Done: -842.676843905 Eh
Zero-point correction 0.255087 Eh
Thermal correction to Energy 0.272211 Eh
Thermal correction to Enthalpy 0.273155 Eh
Thermal correction to Gibbs Free Energy 0.207549 Eh
Sum of electronic and zero-point Energies -842.421757 Eh
Sum of electronic and thermal Energies -842.404633 Eh
Sum of electronic and thermal Enthalpies -842.403689 Eh
Sum of electronic and thermal Free Energies -842.469295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 1.0482 -0.6328 2.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2109 -119.6630 -107.8640 -1.1340 -5.3859 -4.2761

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