GENERAL INFO

Title: 000223998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.251466865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2945 0.0712 1.0613 1.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6899 -104.4657 -124.0940 14.1033 -5.5229 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -847.251455563 Eh
Zero-point correction 0.334210 Eh
Thermal correction to Energy 0.351219 Eh
Thermal correction to Enthalpy 0.352163 Eh
Thermal correction to Gibbs Free Energy 0.290970 Eh
Sum of electronic and zero-point Energies -846.917245 Eh
Sum of electronic and thermal Energies -846.900237 Eh
Sum of electronic and thermal Enthalpies -846.899293 Eh
Sum of electronic and thermal Free Energies -846.960485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 0.0819 1.0607 1.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5831 -104.6240 -124.1497 14.1555 -5.4956 0.9635

Report data Creative Commons License
This HTML file Creative Commons License