GENERAL INFO

Title: 000256087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O4
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: -1073.66795066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 -1.6946 -0.0883 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8610 -143.7613 -133.6098 -7.4632 5.8331 4.2672

JOB |

Energies

Energy Value Units
SCF Done: -1073.66794604 Eh
Zero-point correction 0.350613 Eh
Thermal correction to Energy 0.373047 Eh
Thermal correction to Enthalpy 0.373991 Eh
Thermal correction to Gibbs Free Energy 0.296945 Eh
Sum of electronic and zero-point Energies -1073.317333 Eh
Sum of electronic and thermal Energies -1073.294899 Eh
Sum of electronic and thermal Enthalpies -1073.293955 Eh
Sum of electronic and thermal Free Energies -1073.371002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3783 1.1240 -0.9034 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3938 -132.9818 -137.7911 1.8110 -13.3997 3.1075

Report data Creative Commons License
This HTML file Creative Commons License