GENERAL INFO

Title: 000126579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 6
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: -1147.75674680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0169 -1.2836 -3.7537 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4795 -128.9007 -141.8857 4.3126 -17.4056 -3.6925

JOB |

Energies

Energy Value Units
SCF Done: -1147.75676473 Eh
Zero-point correction 0.345982 Eh
Thermal correction to Energy 0.369745 Eh
Thermal correction to Enthalpy 0.370689 Eh
Thermal correction to Gibbs Free Energy 0.292723 Eh
Sum of electronic and zero-point Energies -1147.410783 Eh
Sum of electronic and thermal Energies -1147.387020 Eh
Sum of electronic and thermal Enthalpies -1147.386076 Eh
Sum of electronic and thermal Free Energies -1147.464042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0289 1.3761 -3.7141 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8427 -129.1696 -141.4797 3.7880 17.7792 4.1857

Report data Creative Commons License
This HTML file Creative Commons License