GENERAL INFO

Title: 000252619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.833290719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6091 -0.1979 -1.0388 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1788 -96.0344 -110.5788 3.9308 -5.2593 5.4276

JOB |

Energies

Energy Value Units
SCF Done: -732.833317124 Eh
Zero-point correction 0.301617 Eh
Thermal correction to Energy 0.316816 Eh
Thermal correction to Enthalpy 0.317760 Eh
Thermal correction to Gibbs Free Energy 0.258291 Eh
Sum of electronic and zero-point Energies -732.531700 Eh
Sum of electronic and thermal Energies -732.516501 Eh
Sum of electronic and thermal Enthalpies -732.515557 Eh
Sum of electronic and thermal Free Energies -732.575026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5311 0.3739 -1.1060 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4873 -95.3780 -110.9511 2.8095 5.4784 -4.9314

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