GENERAL INFO

Title: 000155937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -920.179190068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0706 0.8417 3.2042 7.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9789 -110.6636 -119.6964 -13.3896 2.2951 -2.3918

JOB |

Energies

Energy Value Units
SCF Done: -920.179197214 Eh
Zero-point correction 0.301761 Eh
Thermal correction to Energy 0.322492 Eh
Thermal correction to Enthalpy 0.323436 Eh
Thermal correction to Gibbs Free Energy 0.250631 Eh
Sum of electronic and zero-point Energies -919.877436 Eh
Sum of electronic and thermal Energies -919.856705 Eh
Sum of electronic and thermal Enthalpies -919.855761 Eh
Sum of electronic and thermal Free Energies -919.928566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2577 -0.6008 2.8171 7.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1653 -109.4431 -119.6056 -13.8914 -2.5747 2.7154

Report data Creative Commons License
This HTML file Creative Commons License