GENERAL INFO

Title: 000161409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101682
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: -994.197321085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 -4.1375 -0.1182 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3443 -130.8534 -111.0983 -17.1494 -11.3747 2.9508

JOB |

Energies

Energy Value Units
SCF Done: -994.197255580 Eh
Zero-point correction 0.285592 Eh
Thermal correction to Energy 0.305204 Eh
Thermal correction to Enthalpy 0.306148 Eh
Thermal correction to Gibbs Free Energy 0.236007 Eh
Sum of electronic and zero-point Energies -993.911663 Eh
Sum of electronic and thermal Energies -993.892052 Eh
Sum of electronic and thermal Enthalpies -993.891107 Eh
Sum of electronic and thermal Free Energies -993.961249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 3.9882 1.0713 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6544 -129.4756 -112.8935 14.6090 16.7433 -1.9225

Report data Creative Commons License
This HTML file Creative Commons License