GENERAL INFO

Title: 000262082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.013401644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5310 -0.4229 -2.1149 3.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2920 -128.1326 -125.3690 -4.6847 -1.5448 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -890.013404454 Eh
Zero-point correction 0.429195 Eh
Thermal correction to Energy 0.448754 Eh
Thermal correction to Enthalpy 0.449698 Eh
Thermal correction to Gibbs Free Energy 0.383459 Eh
Sum of electronic and zero-point Energies -889.584210 Eh
Sum of electronic and thermal Energies -889.564651 Eh
Sum of electronic and thermal Enthalpies -889.563707 Eh
Sum of electronic and thermal Free Energies -889.629946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5176 0.4741 -2.1201 3.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3972 -128.0819 -125.3190 -4.7137 1.3695 -0.1656

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