GENERAL INFO

Title: 000004534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.721669542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2984 -0.1287 -1.8076 2.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0489 -118.8728 -135.9153 36.8415 2.8373 0.5646

JOB |

Energies

Energy Value Units
SCF Done: -998.721667922 Eh
Zero-point correction 0.359410 Eh
Thermal correction to Energy 0.381789 Eh
Thermal correction to Enthalpy 0.382734 Eh
Thermal correction to Gibbs Free Energy 0.306252 Eh
Sum of electronic and zero-point Energies -998.362258 Eh
Sum of electronic and thermal Energies -998.339879 Eh
Sum of electronic and thermal Enthalpies -998.338934 Eh
Sum of electronic and thermal Free Energies -998.415416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 0.1064 -1.8008 2.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4714 -119.3991 -135.8703 37.0329 -3.1100 -0.6113

Report data Creative Commons License
This HTML file Creative Commons License