GENERAL INFO

Title: 000091855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58814
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: -734.035338571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5823 -0.2123 -0.5076 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2057 -103.9334 -105.6519 4.0440 0.6593 1.7017

JOB |

Energies

Energy Value Units
SCF Done: -734.035382681 Eh
Zero-point correction 0.319369 Eh
Thermal correction to Energy 0.336428 Eh
Thermal correction to Enthalpy 0.337372 Eh
Thermal correction to Gibbs Free Energy 0.275190 Eh
Sum of electronic and zero-point Energies -733.716014 Eh
Sum of electronic and thermal Energies -733.698955 Eh
Sum of electronic and thermal Enthalpies -733.698011 Eh
Sum of electronic and thermal Free Energies -733.760193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 0.2037 0.4697 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8110 -103.9415 -105.9413 -3.8372 -0.3004 1.4348

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