GENERAL INFO

Title: 000256368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162887
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: -883.108846840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2347 -2.4637 1.1833 3.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0200 -127.6371 -114.7931 5.9567 -11.4420 -3.3193

JOB |

Energies

Energy Value Units
SCF Done: -883.108850540 Eh
Zero-point correction 0.305984 Eh
Thermal correction to Energy 0.325221 Eh
Thermal correction to Enthalpy 0.326165 Eh
Thermal correction to Gibbs Free Energy 0.255494 Eh
Sum of electronic and zero-point Energies -882.802867 Eh
Sum of electronic and thermal Energies -882.783629 Eh
Sum of electronic and thermal Enthalpies -882.782685 Eh
Sum of electronic and thermal Free Energies -882.853357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1860 -2.3210 -1.5167 3.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6013 -128.4773 -114.6366 -3.9683 -11.5724 1.3071

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