GENERAL INFO

Title: 000140724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72501
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: -807.999387174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2413 -1.1774 -0.6137 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2549 -114.5060 -107.4285 5.0929 1.6722 3.0769

JOB |

Energies

Energy Value Units
SCF Done: -807.999401202 Eh
Zero-point correction 0.302816 Eh
Thermal correction to Energy 0.320995 Eh
Thermal correction to Enthalpy 0.321939 Eh
Thermal correction to Gibbs Free Energy 0.252098 Eh
Sum of electronic and zero-point Energies -807.696585 Eh
Sum of electronic and thermal Energies -807.678406 Eh
Sum of electronic and thermal Enthalpies -807.677462 Eh
Sum of electronic and thermal Free Energies -807.747303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 -1.3225 -0.1220 1.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9229 -111.2710 -110.6229 4.9989 -0.3675 4.6971

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