GENERAL INFO

Title: 000255230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156694
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: -883.096692360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4311 -1.0632 2.0039 2.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4577 -102.5996 -107.5841 6.2588 -0.6630 8.6957

JOB |

Energies

Energy Value Units
SCF Done: -883.096732285 Eh
Zero-point correction 0.307507 Eh
Thermal correction to Energy 0.325774 Eh
Thermal correction to Enthalpy 0.326718 Eh
Thermal correction to Gibbs Free Energy 0.259424 Eh
Sum of electronic and zero-point Energies -882.789225 Eh
Sum of electronic and thermal Energies -882.770959 Eh
Sum of electronic and thermal Enthalpies -882.770014 Eh
Sum of electronic and thermal Free Energies -882.837308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3052 -1.3615 1.9070 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6205 -101.3482 -115.1184 7.1018 4.7966 0.9919

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