GENERAL INFO

Title: 000151430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.579710151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8918 5.3962 -0.9336 6.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2179 -123.4279 -126.1023 3.0963 -6.8834 6.2141

JOB |

Energies

Energy Value Units
SCF Done: -923.579701887 Eh
Zero-point correction 0.360193 Eh
Thermal correction to Energy 0.378938 Eh
Thermal correction to Enthalpy 0.379882 Eh
Thermal correction to Gibbs Free Energy 0.314692 Eh
Sum of electronic and zero-point Energies -923.219509 Eh
Sum of electronic and thermal Energies -923.200764 Eh
Sum of electronic and thermal Enthalpies -923.199820 Eh
Sum of electronic and thermal Free Energies -923.265010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9225 5.3812 0.9244 6.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0451 -123.5274 -126.0417 -2.8339 -6.8013 -6.1400

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