GENERAL INFO

Title: 000260705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O4
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: -1077.05725924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5574 3.4759 -1.4246 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7897 -142.9699 -133.9698 -3.3940 16.2489 -0.6140

JOB |

Energies

Energy Value Units
SCF Done: -1077.05723039 Eh
Zero-point correction 0.416293 Eh
Thermal correction to Energy 0.439358 Eh
Thermal correction to Enthalpy 0.440302 Eh
Thermal correction to Gibbs Free Energy 0.366174 Eh
Sum of electronic and zero-point Energies -1076.640937 Eh
Sum of electronic and thermal Energies -1076.617873 Eh
Sum of electronic and thermal Enthalpies -1076.616929 Eh
Sum of electronic and thermal Free Energies -1076.691057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 -3.5588 -1.0300 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9935 -142.8645 -134.3110 -4.5735 -15.8554 1.7639

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