GENERAL INFO

Title: 000150910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.668978966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5634 2.3234 -1.1804 6.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1187 -136.8772 -124.5880 11.5316 6.8614 -2.3963

JOB |

Energies

Energy Value Units
SCF Done: -887.669028492 Eh
Zero-point correction 0.383608 Eh
Thermal correction to Energy 0.402493 Eh
Thermal correction to Enthalpy 0.403438 Eh
Thermal correction to Gibbs Free Energy 0.337799 Eh
Sum of electronic and zero-point Energies -887.285421 Eh
Sum of electronic and thermal Energies -887.266535 Eh
Sum of electronic and thermal Enthalpies -887.265591 Eh
Sum of electronic and thermal Free Energies -887.331230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6084 -2.1909 1.2190 6.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2461 -137.6478 -124.6074 -11.2321 -6.7733 -2.2519

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