GENERAL INFO

Title: 000263083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167936
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: -883.085425240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4190 3.1007 0.7465 3.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4594 -97.9983 -121.7863 0.9273 -2.5988 2.7971

JOB |

Energies

Energy Value Units
SCF Done: -883.085458805 Eh
Zero-point correction 0.308726 Eh
Thermal correction to Energy 0.326067 Eh
Thermal correction to Enthalpy 0.327011 Eh
Thermal correction to Gibbs Free Energy 0.259519 Eh
Sum of electronic and zero-point Energies -882.776733 Eh
Sum of electronic and thermal Energies -882.759392 Eh
Sum of electronic and thermal Enthalpies -882.758447 Eh
Sum of electronic and thermal Free Energies -882.825939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 -3.0968 -0.8023 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6526 -98.5499 -121.5092 -1.2078 3.1636 2.9750

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