GENERAL INFO

Title: 000243630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O4
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: -1075.97434115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 0.5777 3.6158 3.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7387 -146.1737 -124.8624 0.3384 -0.2576 4.6789

JOB |

Energies

Energy Value Units
SCF Done: -1075.97428290 Eh
Zero-point correction 0.395833 Eh
Thermal correction to Energy 0.418694 Eh
Thermal correction to Enthalpy 0.419639 Eh
Thermal correction to Gibbs Free Energy 0.341064 Eh
Sum of electronic and zero-point Energies -1075.578450 Eh
Sum of electronic and thermal Energies -1075.555589 Eh
Sum of electronic and thermal Enthalpies -1075.554644 Eh
Sum of electronic and thermal Free Energies -1075.633219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0512 -0.1625 -3.6588 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7182 -146.9365 -124.4838 -0.4949 0.7319 2.1917

Report data Creative Commons License
This HTML file Creative Commons License