GENERAL INFO

Title: 000225827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.306279513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 -1.3157 -1.4082 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8867 -120.8639 -131.3433 -9.4789 -10.5142 -2.0794

JOB |

Energies

Energy Value Units
SCF Done: -996.306280890 Eh
Zero-point correction 0.317154 Eh
Thermal correction to Energy 0.337307 Eh
Thermal correction to Enthalpy 0.338252 Eh
Thermal correction to Gibbs Free Energy 0.262208 Eh
Sum of electronic and zero-point Energies -995.989127 Eh
Sum of electronic and thermal Energies -995.968974 Eh
Sum of electronic and thermal Enthalpies -995.968029 Eh
Sum of electronic and thermal Free Energies -996.044073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3298 -1.4048 -1.3445 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5890 -122.2750 -131.1579 -10.1376 -9.8382 -3.1711

Report data Creative Commons License
This HTML file Creative Commons License