GENERAL INFO

Title: 000183637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.828620270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 0.5391 -3.0753 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5411 -120.5476 -139.9861 -0.5937 -1.0080 -1.3834

JOB |

Energies

Energy Value Units
SCF Done: -962.828609951 Eh
Zero-point correction 0.381810 Eh
Thermal correction to Energy 0.405477 Eh
Thermal correction to Enthalpy 0.406421 Eh
Thermal correction to Gibbs Free Energy 0.328971 Eh
Sum of electronic and zero-point Energies -962.446800 Eh
Sum of electronic and thermal Energies -962.423133 Eh
Sum of electronic and thermal Enthalpies -962.422189 Eh
Sum of electronic and thermal Free Energies -962.499639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 -0.5085 -3.0780 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5235 -120.6780 -140.0453 -0.5954 0.6920 1.2921

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