GENERAL INFO

Title: 000219151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.851439605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6265 -2.6065 1.9908 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9070 -105.6632 -108.0652 2.3348 -4.6292 5.4995

JOB |

Energies

Energy Value Units
SCF Done: -732.851381846 Eh
Zero-point correction 0.297105 Eh
Thermal correction to Energy 0.314536 Eh
Thermal correction to Enthalpy 0.315480 Eh
Thermal correction to Gibbs Free Energy 0.250069 Eh
Sum of electronic and zero-point Energies -732.554277 Eh
Sum of electronic and thermal Energies -732.536846 Eh
Sum of electronic and thermal Enthalpies -732.535901 Eh
Sum of electronic and thermal Free Energies -732.601313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -3.1651 -0.2063 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4144 -108.7514 -102.0974 -5.8094 -2.9065 -2.3645

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