GENERAL INFO

Title: 000013737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9803
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: -768.759238238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 0.7696 1.0654 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1580 -101.1184 -106.5673 -1.9779 -5.3179 2.4492

JOB |

Energies

Energy Value Units
SCF Done: -768.759218254 Eh
Zero-point correction 0.275108 Eh
Thermal correction to Energy 0.291572 Eh
Thermal correction to Enthalpy 0.292516 Eh
Thermal correction to Gibbs Free Energy 0.229047 Eh
Sum of electronic and zero-point Energies -768.484110 Eh
Sum of electronic and thermal Energies -768.467647 Eh
Sum of electronic and thermal Enthalpies -768.466702 Eh
Sum of electronic and thermal Free Energies -768.530172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 0.9318 0.9291 1.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9966 -100.6282 -107.1758 -2.5566 -4.8323 1.3856

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