GENERAL INFO

Title: 000233516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.757543921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3654 0.7548 -0.7866 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3437 -97.4857 -111.0912 0.6177 0.4241 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -768.757547336 Eh
Zero-point correction 0.278901 Eh
Thermal correction to Energy 0.293044 Eh
Thermal correction to Enthalpy 0.293988 Eh
Thermal correction to Gibbs Free Energy 0.238573 Eh
Sum of electronic and zero-point Energies -768.478646 Eh
Sum of electronic and thermal Energies -768.464504 Eh
Sum of electronic and thermal Enthalpies -768.463560 Eh
Sum of electronic and thermal Free Energies -768.518975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3812 -0.7383 -0.7750 1.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7640 -97.5714 -111.0750 0.2846 -0.5304 -0.5087

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