GENERAL INFO

Title: 000090369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 2
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: -807.990330518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 1.4957 -0.8417 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5950 -111.5697 -109.7336 -1.1411 -0.7246 5.5461

JOB |

Energies

Energy Value Units
SCF Done: -807.990339808 Eh
Zero-point correction 0.300719 Eh
Thermal correction to Energy 0.318087 Eh
Thermal correction to Enthalpy 0.319031 Eh
Thermal correction to Gibbs Free Energy 0.254363 Eh
Sum of electronic and zero-point Energies -807.689621 Eh
Sum of electronic and thermal Energies -807.672253 Eh
Sum of electronic and thermal Enthalpies -807.671309 Eh
Sum of electronic and thermal Free Energies -807.735977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 -1.4555 -0.9182 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7200 -110.9224 -110.2723 -1.8747 0.1212 -5.5698

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