GENERAL INFO

Title: 000228712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.140340937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 2.5750 -0.4240 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8026 -118.7675 -106.9429 12.3202 0.6898 -9.4079

JOB |

Energies

Energy Value Units
SCF Done: -883.140306697 Eh
Zero-point correction 0.305695 Eh
Thermal correction to Energy 0.325040 Eh
Thermal correction to Enthalpy 0.325984 Eh
Thermal correction to Gibbs Free Energy 0.254307 Eh
Sum of electronic and zero-point Energies -882.834612 Eh
Sum of electronic and thermal Energies -882.815267 Eh
Sum of electronic and thermal Enthalpies -882.814323 Eh
Sum of electronic and thermal Free Energies -882.886000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 1.6230 2.0435 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8379 -102.1693 -123.3298 5.5143 10.8438 -0.1532

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