GENERAL INFO

Title: 000257996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.575125295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 -1.3284 -0.0082 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6422 -92.3994 -112.5691 -1.4818 0.3222 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -731.575132823 Eh
Zero-point correction 0.273367 Eh
Thermal correction to Energy 0.290980 Eh
Thermal correction to Enthalpy 0.291924 Eh
Thermal correction to Gibbs Free Energy 0.223100 Eh
Sum of electronic and zero-point Energies -731.301765 Eh
Sum of electronic and thermal Energies -731.284153 Eh
Sum of electronic and thermal Enthalpies -731.283208 Eh
Sum of electronic and thermal Free Energies -731.352033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0441 -1.3281 -0.0002 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6572 -92.3474 -112.5716 1.4115 -0.0221 0.0370

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