GENERAL INFO

Title: 000280954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176231
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: -883.118986782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7325 0.8962 1.1157 2.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5341 -112.5552 -111.7816 0.1669 3.8165 1.1007

JOB |

Energies

Energy Value Units
SCF Done: -883.118969312 Eh
Zero-point correction 0.307667 Eh
Thermal correction to Energy 0.326099 Eh
Thermal correction to Enthalpy 0.327043 Eh
Thermal correction to Gibbs Free Energy 0.257090 Eh
Sum of electronic and zero-point Energies -882.811302 Eh
Sum of electronic and thermal Energies -882.792871 Eh
Sum of electronic and thermal Enthalpies -882.791927 Eh
Sum of electronic and thermal Free Energies -882.861879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9502 0.9398 -0.5994 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8298 -110.5147 -112.8318 2.7630 0.7929 -1.3372

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