GENERAL INFO

Title: 000263285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.294555091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0230 -4.6636 0.3894 5.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8214 -133.7688 -107.7328 -4.3914 -5.8256 -4.3973

JOB |

Energies

Energy Value Units
SCF Done: -884.294409503 Eh
Zero-point correction 0.330321 Eh
Thermal correction to Energy 0.349471 Eh
Thermal correction to Enthalpy 0.350416 Eh
Thermal correction to Gibbs Free Energy 0.282282 Eh
Sum of electronic and zero-point Energies -883.964088 Eh
Sum of electronic and thermal Energies -883.944938 Eh
Sum of electronic and thermal Enthalpies -883.943994 Eh
Sum of electronic and thermal Free Energies -884.012128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7950 -4.5978 1.4399 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6030 -134.0903 -107.9056 -3.8028 -4.5912 2.1731

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