GENERAL INFO

Title: 000071669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46281
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: -768.745118156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4862 -0.2175 2.2392 2.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7605 -87.0186 -117.6524 -3.2613 -3.4747 -1.2311

JOB |

Energies

Energy Value Units
SCF Done: -768.745116846 Eh
Zero-point correction 0.276758 Eh
Thermal correction to Energy 0.292019 Eh
Thermal correction to Enthalpy 0.292963 Eh
Thermal correction to Gibbs Free Energy 0.234152 Eh
Sum of electronic and zero-point Energies -768.468359 Eh
Sum of electronic and thermal Energies -768.453098 Eh
Sum of electronic and thermal Enthalpies -768.452153 Eh
Sum of electronic and thermal Free Energies -768.510965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4841 0.0208 -2.2503 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9091 -87.4606 -117.2661 3.5527 2.8777 -3.8800

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