GENERAL INFO

Title: 000180514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109463
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: -962.825367554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 -2.2258 -2.5685 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6465 -132.5406 -129.0279 8.1563 8.7010 4.0028

JOB |

Energies

Energy Value Units
SCF Done: -962.825380242 Eh
Zero-point correction 0.384843 Eh
Thermal correction to Energy 0.406264 Eh
Thermal correction to Enthalpy 0.407208 Eh
Thermal correction to Gibbs Free Energy 0.333309 Eh
Sum of electronic and zero-point Energies -962.440537 Eh
Sum of electronic and thermal Energies -962.419116 Eh
Sum of electronic and thermal Enthalpies -962.418172 Eh
Sum of electronic and thermal Free Energies -962.492071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 3.4107 0.1269 3.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5730 -126.2546 -135.1158 12.6547 0.5914 -1.1513

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