GENERAL INFO

Title: 000089144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 1
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: -734.029556231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9235 0.7334 0.0820 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8565 -104.6922 -106.3717 -1.4657 4.8123 -2.2544

JOB |

Energies

Energy Value Units
SCF Done: -734.029520907 Eh
Zero-point correction 0.319385 Eh
Thermal correction to Energy 0.337270 Eh
Thermal correction to Enthalpy 0.338214 Eh
Thermal correction to Gibbs Free Energy 0.274823 Eh
Sum of electronic and zero-point Energies -733.710136 Eh
Sum of electronic and thermal Energies -733.692251 Eh
Sum of electronic and thermal Enthalpies -733.691307 Eh
Sum of electronic and thermal Free Energies -733.754698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 0.6561 -0.1166 2.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5531 -104.8348 -106.5205 1.3651 4.7242 2.0184

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