GENERAL INFO

Title: 000226750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O4
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: -1001.12817851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7454 -0.8490 -2.3888 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6491 -128.0210 -133.2274 -3.5099 6.4992 -0.2330

JOB |

Energies

Energy Value Units
SCF Done: -1001.12815003 Eh
Zero-point correction 0.403317 Eh
Thermal correction to Energy 0.428370 Eh
Thermal correction to Enthalpy 0.429314 Eh
Thermal correction to Gibbs Free Energy 0.343661 Eh
Sum of electronic and zero-point Energies -1000.724833 Eh
Sum of electronic and thermal Energies -1000.699780 Eh
Sum of electronic and thermal Enthalpies -1000.698836 Eh
Sum of electronic and thermal Free Energies -1000.784489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7581 0.6732 2.4401 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9322 -114.8443 -132.6191 -3.5421 0.1862 7.0879

Report data Creative Commons License
This HTML file Creative Commons License