GENERAL INFO

Title: 000181756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.291869349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8676 -1.5548 0.6766 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7844 -118.4610 -126.9888 2.5939 19.0403 -9.4185

JOB |

Energies

Energy Value Units
SCF Done: -996.291840773 Eh
Zero-point correction 0.315148 Eh
Thermal correction to Energy 0.336474 Eh
Thermal correction to Enthalpy 0.337418 Eh
Thermal correction to Gibbs Free Energy 0.260955 Eh
Sum of electronic and zero-point Energies -995.976693 Eh
Sum of electronic and thermal Energies -995.955367 Eh
Sum of electronic and thermal Enthalpies -995.954423 Eh
Sum of electronic and thermal Free Energies -996.030886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8568 1.7026 0.1288 2.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5935 -112.8011 -133.5866 5.9237 -17.3694 -2.1617

Report data Creative Commons License
This HTML file Creative Commons License