GENERAL INFO

Title: 000170457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 2
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: -805.631740453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 0.0019 1.4350 1.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2669 -96.1903 -120.2384 -0.0132 3.2378 0.0490

JOB |

Energies

Energy Value Units
SCF Done: -805.631739166 Eh
Zero-point correction 0.260799 Eh
Thermal correction to Energy 0.276220 Eh
Thermal correction to Enthalpy 0.277164 Eh
Thermal correction to Gibbs Free Energy 0.215585 Eh
Sum of electronic and zero-point Energies -805.370940 Eh
Sum of electronic and thermal Energies -805.355519 Eh
Sum of electronic and thermal Enthalpies -805.354575 Eh
Sum of electronic and thermal Free Energies -805.416154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 -0.0023 1.4356 1.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0777 -96.1906 -120.2776 -0.0319 3.0058 0.0541

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