GENERAL INFO

Title: 000297637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.951562215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 0.7312 -0.0064 2.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6219 -100.8429 -119.3330 1.6520 -0.1172 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -807.951552229 Eh
Zero-point correction 0.305410 Eh
Thermal correction to Energy 0.320311 Eh
Thermal correction to Enthalpy 0.321255 Eh
Thermal correction to Gibbs Free Energy 0.260349 Eh
Sum of electronic and zero-point Energies -807.646143 Eh
Sum of electronic and thermal Energies -807.631241 Eh
Sum of electronic and thermal Enthalpies -807.630297 Eh
Sum of electronic and thermal Free Energies -807.691203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1624 -0.7530 0.0039 2.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4625 -100.7952 -119.3335 1.6433 -0.0178 -0.0048

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