GENERAL INFO

Title: 000183258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -809.393298642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7317 -0.3956 0.6408 6.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7691 -106.0195 -107.0373 4.7052 0.7414 3.7201

JOB |

Energies

Energy Value Units
SCF Done: -809.393322046 Eh
Zero-point correction 0.340975 Eh
Thermal correction to Energy 0.358351 Eh
Thermal correction to Enthalpy 0.359296 Eh
Thermal correction to Gibbs Free Energy 0.298413 Eh
Sum of electronic and zero-point Energies -809.052347 Eh
Sum of electronic and thermal Energies -809.034971 Eh
Sum of electronic and thermal Enthalpies -809.034026 Eh
Sum of electronic and thermal Free Energies -809.094909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7282 -0.2335 0.7461 6.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7978 -106.5036 -106.9031 5.6388 1.7580 3.6192

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