GENERAL INFO

Title: 000179198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110246
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: -809.164058803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 2.0915 0.4457 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9762 -105.1497 -113.2876 2.3812 -1.2523 -0.6970

JOB |

Energies

Energy Value Units
SCF Done: -809.164060114 Eh
Zero-point correction 0.323159 Eh
Thermal correction to Energy 0.341711 Eh
Thermal correction to Enthalpy 0.342656 Eh
Thermal correction to Gibbs Free Energy 0.274661 Eh
Sum of electronic and zero-point Energies -808.840901 Eh
Sum of electronic and thermal Energies -808.822349 Eh
Sum of electronic and thermal Enthalpies -808.821405 Eh
Sum of electronic and thermal Free Energies -808.889400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7632 -2.0982 0.3249 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2168 -105.5898 -113.2789 2.6179 1.2529 1.1453

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