GENERAL INFO

Title: 000266790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O5
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: -1073.84392599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 1.5346 2.4133 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5859 -132.1997 -127.8102 0.2987 7.8949 -1.1966

JOB |

Energies

Energy Value Units
SCF Done: -1073.84387164 Eh
Zero-point correction 0.367372 Eh
Thermal correction to Energy 0.389353 Eh
Thermal correction to Enthalpy 0.390297 Eh
Thermal correction to Gibbs Free Energy 0.315039 Eh
Sum of electronic and zero-point Energies -1073.476499 Eh
Sum of electronic and thermal Energies -1073.454519 Eh
Sum of electronic and thermal Enthalpies -1073.453575 Eh
Sum of electronic and thermal Free Energies -1073.528832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 -1.3938 -2.7070 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1424 -132.1329 -126.1497 1.6449 -6.7111 -0.2817

Report data Creative Commons License
This HTML file Creative Commons License