GENERAL INFO

Title: 000178709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -809.162164896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 -1.0199 -1.4448 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5053 -104.3541 -121.0292 7.1969 -12.2370 2.9786

JOB |

Energies

Energy Value Units
SCF Done: -809.162198538 Eh
Zero-point correction 0.325025 Eh
Thermal correction to Energy 0.343528 Eh
Thermal correction to Enthalpy 0.344473 Eh
Thermal correction to Gibbs Free Energy 0.274910 Eh
Sum of electronic and zero-point Energies -808.837174 Eh
Sum of electronic and thermal Energies -808.818670 Eh
Sum of electronic and thermal Enthalpies -808.817726 Eh
Sum of electronic and thermal Free Energies -808.887288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -1.1793 1.3225 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0548 -103.6623 -121.2050 -5.7690 -12.8446 -0.4657

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