GENERAL INFO

Title: 000018960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -768.737724560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1658 0.7748 -0.8282 1.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9353 -101.7998 -97.5297 -1.7490 -4.1905 2.3606

JOB |

Energies

Energy Value Units
SCF Done: -768.737720464 Eh
Zero-point correction 0.274144 Eh
Thermal correction to Energy 0.290883 Eh
Thermal correction to Enthalpy 0.291827 Eh
Thermal correction to Gibbs Free Energy 0.227917 Eh
Sum of electronic and zero-point Energies -768.463577 Eh
Sum of electronic and thermal Energies -768.446838 Eh
Sum of electronic and thermal Enthalpies -768.445894 Eh
Sum of electronic and thermal Free Energies -768.509803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3313 0.5619 -0.7455 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5381 -103.2127 -97.2811 -1.5007 -4.8934 0.2274

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