GENERAL INFO

Title: 000183624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113230
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: -962.827873106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -0.1673 2.8334 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2388 -117.4871 -140.7420 3.4566 0.1658 1.9985

JOB |

Energies

Energy Value Units
SCF Done: -962.827829439 Eh
Zero-point correction 0.382418 Eh
Thermal correction to Energy 0.405094 Eh
Thermal correction to Enthalpy 0.406038 Eh
Thermal correction to Gibbs Free Energy 0.330350 Eh
Sum of electronic and zero-point Energies -962.445411 Eh
Sum of electronic and thermal Energies -962.422736 Eh
Sum of electronic and thermal Enthalpies -962.421792 Eh
Sum of electronic and thermal Free Energies -962.497479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 0.1186 -2.8419 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7797 -117.8573 -140.7282 -3.2091 -1.1349 1.2644

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