GENERAL INFO

Title: 000287632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.760046404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3113 -0.9280 -1.2109 1.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4592 -126.2244 -123.7279 5.4279 -0.3132 -4.9071

JOB |

Energies

Energy Value Units
SCF Done: -924.760237276 Eh
Zero-point correction 0.380939 Eh
Thermal correction to Energy 0.401309 Eh
Thermal correction to Enthalpy 0.402253 Eh
Thermal correction to Gibbs Free Energy 0.331060 Eh
Sum of electronic and zero-point Energies -924.379298 Eh
Sum of electronic and thermal Energies -924.358929 Eh
Sum of electronic and thermal Enthalpies -924.357985 Eh
Sum of electronic and thermal Free Energies -924.429178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2786 -1.0936 -1.0731 1.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0133 -128.0134 -122.4905 4.8716 -0.9395 -4.2933

Report data Creative Commons License
This HTML file Creative Commons License