GENERAL INFO

Title: 000140215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 1
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: -732.847544941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6890 2.3344 -0.2946 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6940 -105.6546 -102.5764 -8.5321 -1.7305 0.7161

JOB |

Energies

Energy Value Units
SCF Done: -732.847561762 Eh
Zero-point correction 0.298317 Eh
Thermal correction to Energy 0.315280 Eh
Thermal correction to Enthalpy 0.316225 Eh
Thermal correction to Gibbs Free Energy 0.250189 Eh
Sum of electronic and zero-point Energies -732.549245 Eh
Sum of electronic and thermal Energies -732.532281 Eh
Sum of electronic and thermal Enthalpies -732.531337 Eh
Sum of electronic and thermal Free Energies -732.597372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7956 -1.9130 -1.1376 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2902 -104.0063 -103.7147 -7.8500 -1.6914 -1.4511

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