GENERAL INFO

Title: 000009686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5886
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: -962.833339208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 0.7440 1.0845 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6951 -122.6803 -130.7467 -28.8259 -0.4229 2.0352

JOB |

Energies

Energy Value Units
SCF Done: -962.833309233 Eh
Zero-point correction 0.388067 Eh
Thermal correction to Energy 0.408289 Eh
Thermal correction to Enthalpy 0.409234 Eh
Thermal correction to Gibbs Free Energy 0.340270 Eh
Sum of electronic and zero-point Energies -962.445242 Eh
Sum of electronic and thermal Energies -962.425020 Eh
Sum of electronic and thermal Enthalpies -962.424076 Eh
Sum of electronic and thermal Free Energies -962.493039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2290 -0.7732 -1.0957 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6039 -121.8140 -130.5778 28.2390 -0.2224 2.4475

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