GENERAL INFO

Title: 000226962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143582
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: -883.120715983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -1.0312 -0.8488 1.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0123 -105.2804 -121.8823 -5.9599 9.7596 -12.4447

JOB |

Energies

Energy Value Units
SCF Done: -883.120738449 Eh
Zero-point correction 0.306414 Eh
Thermal correction to Energy 0.325716 Eh
Thermal correction to Enthalpy 0.326661 Eh
Thermal correction to Gibbs Free Energy 0.255830 Eh
Sum of electronic and zero-point Energies -882.814325 Eh
Sum of electronic and thermal Energies -882.795022 Eh
Sum of electronic and thermal Enthalpies -882.794078 Eh
Sum of electronic and thermal Free Energies -882.864909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 -0.9221 -0.9730 1.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2243 -102.0826 -124.8687 -7.2019 8.5793 -10.1218

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