GENERAL INFO

Title: 000080432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -806.795223315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 1.3315 -0.0029 1.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6153 -107.8416 -111.4458 -0.2062 -8.7070 0.0733

JOB |

Energies

Energy Value Units
SCF Done: -806.795223441 Eh
Zero-point correction 0.280876 Eh
Thermal correction to Energy 0.297663 Eh
Thermal correction to Enthalpy 0.298607 Eh
Thermal correction to Gibbs Free Energy 0.233150 Eh
Sum of electronic and zero-point Energies -806.514348 Eh
Sum of electronic and thermal Energies -806.497561 Eh
Sum of electronic and thermal Enthalpies -806.496617 Eh
Sum of electronic and thermal Free Energies -806.562073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.3318 -0.0004 1.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4439 -107.8020 -110.6152 -0.0028 9.7428 0.0003

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