GENERAL INFO

Title: 000270784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172492
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: -808.006467771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4094 2.0169 0.7225 2.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8341 -101.8654 -111.7253 -2.7377 -17.0828 -1.5672

JOB |

Energies

Energy Value Units
SCF Done: -808.006483514 Eh
Zero-point correction 0.305891 Eh
Thermal correction to Energy 0.321604 Eh
Thermal correction to Enthalpy 0.322548 Eh
Thermal correction to Gibbs Free Energy 0.262234 Eh
Sum of electronic and zero-point Energies -807.700593 Eh
Sum of electronic and thermal Energies -807.684880 Eh
Sum of electronic and thermal Enthalpies -807.683936 Eh
Sum of electronic and thermal Free Energies -807.744249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 2.0113 0.7465 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9402 -101.9967 -110.7203 -2.9965 -15.2711 -1.6709

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