GENERAL INFO

Title: 000094653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -807.970803613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0557 -2.0706 -0.6176 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7864 -123.9882 -110.7478 8.0853 3.6983 -2.2826

JOB |

Energies

Energy Value Units
SCF Done: -807.970748867 Eh
Zero-point correction 0.300386 Eh
Thermal correction to Energy 0.318441 Eh
Thermal correction to Enthalpy 0.319386 Eh
Thermal correction to Gibbs Free Energy 0.252528 Eh
Sum of electronic and zero-point Energies -807.670363 Eh
Sum of electronic and thermal Energies -807.652307 Eh
Sum of electronic and thermal Enthalpies -807.651363 Eh
Sum of electronic and thermal Free Energies -807.718220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0830 -1.9231 0.9834 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5379 -122.5302 -112.2433 -7.1348 4.9589 4.6722

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