GENERAL INFO

Title: 000266126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166093
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: -883.139657393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 1.1500 -2.3289 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2213 -123.0375 -110.5876 -11.4090 -4.3486 3.3868

JOB |

Energies

Energy Value Units
SCF Done: -883.139614077 Eh
Zero-point correction 0.306136 Eh
Thermal correction to Energy 0.325266 Eh
Thermal correction to Enthalpy 0.326210 Eh
Thermal correction to Gibbs Free Energy 0.254003 Eh
Sum of electronic and zero-point Energies -882.833478 Eh
Sum of electronic and thermal Energies -882.814349 Eh
Sum of electronic and thermal Enthalpies -882.813404 Eh
Sum of electronic and thermal Free Energies -882.885611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 1.7227 1.9449 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9873 -109.4754 -123.5637 8.7886 -8.5577 2.2150

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