GENERAL INFO

Title: 000156581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 5
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: -1073.85539787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2901 -0.2753 0.1172 0.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8316 -122.0372 -141.1364 0.5908 -3.0229 11.0759

JOB |

Energies

Energy Value Units
SCF Done: -1073.85524836 Eh
Zero-point correction 0.363432 Eh
Thermal correction to Energy 0.386551 Eh
Thermal correction to Enthalpy 0.387495 Eh
Thermal correction to Gibbs Free Energy 0.310203 Eh
Sum of electronic and zero-point Energies -1073.491817 Eh
Sum of electronic and thermal Energies -1073.468697 Eh
Sum of electronic and thermal Enthalpies -1073.467753 Eh
Sum of electronic and thermal Free Energies -1073.545045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3170 0.2474 0.1110 0.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6512 -121.8113 -141.5900 0.2223 1.4081 -11.0148

Report data Creative Commons License
This HTML file Creative Commons License