GENERAL INFO

Title: 000223852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.598089194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5759 -3.1044 1.1088 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1161 -118.1404 -104.0108 3.1353 -3.9015 0.1405

JOB |

Energies

Energy Value Units
SCF Done: -805.598133113 Eh
Zero-point correction 0.259683 Eh
Thermal correction to Energy 0.275193 Eh
Thermal correction to Enthalpy 0.276137 Eh
Thermal correction to Gibbs Free Energy 0.215363 Eh
Sum of electronic and zero-point Energies -805.338450 Eh
Sum of electronic and thermal Energies -805.322941 Eh
Sum of electronic and thermal Enthalpies -805.321996 Eh
Sum of electronic and thermal Free Energies -805.382770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -3.0309 -0.8702 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1660 -118.5166 -104.2308 -0.8453 -3.7541 0.2513

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