GENERAL INFO

Title: 000041911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27120
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: -887.728199363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6594 0.1416 -1.5434 2.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2944 -117.9897 -127.8198 -4.0719 7.7324 5.0428

JOB |

Energies

Energy Value Units
SCF Done: -887.728265186 Eh
Zero-point correction 0.385072 Eh
Thermal correction to Energy 0.403691 Eh
Thermal correction to Enthalpy 0.404635 Eh
Thermal correction to Gibbs Free Energy 0.338904 Eh
Sum of electronic and zero-point Energies -887.343193 Eh
Sum of electronic and thermal Energies -887.324574 Eh
Sum of electronic and thermal Enthalpies -887.323630 Eh
Sum of electronic and thermal Free Energies -887.389361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6589 -0.0896 1.5475 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1492 -117.6356 -128.2662 3.7539 -7.8413 4.6198

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