GENERAL INFO

Title: 000232138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.880297158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4986 -2.2947 -2.5434 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3822 -121.6185 -124.6912 9.8531 -2.8607 -2.8119

JOB |

Energies

Energy Value Units
SCF Done: -888.880288081 Eh
Zero-point correction 0.406827 Eh
Thermal correction to Energy 0.426091 Eh
Thermal correction to Enthalpy 0.427035 Eh
Thermal correction to Gibbs Free Energy 0.360421 Eh
Sum of electronic and zero-point Energies -888.473461 Eh
Sum of electronic and thermal Energies -888.454197 Eh
Sum of electronic and thermal Enthalpies -888.453253 Eh
Sum of electronic and thermal Free Energies -888.519867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4819 2.2894 2.5648 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6371 -121.5067 -124.8572 -9.3978 2.9494 -2.8759

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