GENERAL INFO

Title: 000241543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3
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: -963.993120470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0930 -0.6122 1.1266 5.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7929 -127.7953 -130.0938 1.3847 -14.8236 -4.7003

JOB |

Energies

Energy Value Units
SCF Done: -963.993092668 Eh
Zero-point correction 0.410138 Eh
Thermal correction to Energy 0.430773 Eh
Thermal correction to Enthalpy 0.431718 Eh
Thermal correction to Gibbs Free Energy 0.362719 Eh
Sum of electronic and zero-point Energies -963.582955 Eh
Sum of electronic and thermal Energies -963.562319 Eh
Sum of electronic and thermal Enthalpies -963.561375 Eh
Sum of electronic and thermal Free Energies -963.630374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0955 0.6239 1.1088 5.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1754 -127.8136 -129.9790 1.4827 14.8432 4.6781

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