GENERAL INFO

Title: 000156711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 5
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: -994.128258546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8062 -3.1609 1.5171 7.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4720 -105.6629 -123.3334 -18.9845 -4.4786 -3.4871

JOB |

Energies

Energy Value Units
SCF Done: -994.128247824 Eh
Zero-point correction 0.284655 Eh
Thermal correction to Energy 0.305250 Eh
Thermal correction to Enthalpy 0.306195 Eh
Thermal correction to Gibbs Free Energy 0.234854 Eh
Sum of electronic and zero-point Energies -993.843593 Eh
Sum of electronic and thermal Energies -993.822997 Eh
Sum of electronic and thermal Enthalpies -993.822053 Eh
Sum of electronic and thermal Free Energies -993.893394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7931 3.2914 -1.2803 7.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9174 -105.8160 -123.5162 19.3700 5.8261 -3.8357

Report data Creative Commons License
This HTML file Creative Commons License