GENERAL INFO

Title: 000271814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.158310584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8748 -0.1639 -1.7379 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7043 -99.4553 -113.1274 4.4703 3.8202 -2.7758

JOB |

Energies

Energy Value Units
SCF Done: -809.158290535 Eh
Zero-point correction 0.323388 Eh
Thermal correction to Energy 0.341932 Eh
Thermal correction to Enthalpy 0.342876 Eh
Thermal correction to Gibbs Free Energy 0.274708 Eh
Sum of electronic and zero-point Energies -808.834902 Eh
Sum of electronic and thermal Energies -808.816359 Eh
Sum of electronic and thermal Enthalpies -808.815415 Eh
Sum of electronic and thermal Free Energies -808.883582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9854 -0.0754 1.6841 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2506 -98.7098 -114.4470 -3.1846 -4.7313 -0.6343

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