GENERAL INFO

Title: 000102543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81957
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: -768.739606390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9822 1.2075 -1.2856 3.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9891 -101.4159 -105.0685 -4.9256 2.4865 4.9888

JOB |

Energies

Energy Value Units
SCF Done: -768.739623901 Eh
Zero-point correction 0.273689 Eh
Thermal correction to Energy 0.289746 Eh
Thermal correction to Enthalpy 0.290690 Eh
Thermal correction to Gibbs Free Energy 0.230168 Eh
Sum of electronic and zero-point Energies -768.465935 Eh
Sum of electronic and thermal Energies -768.449878 Eh
Sum of electronic and thermal Enthalpies -768.448934 Eh
Sum of electronic and thermal Free Energies -768.509456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9218 1.2965 -1.3367 3.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8797 -101.3591 -105.3737 -4.3607 2.4040 4.8656

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