GENERAL INFO

Title: 000128354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -995.364911132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 3.0405 -1.1620 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9072 -127.6740 -126.4273 3.0687 -5.5989 -7.5405

JOB |

Energies

Energy Value Units
SCF Done: -995.364910278 Eh
Zero-point correction 0.308051 Eh
Thermal correction to Energy 0.329289 Eh
Thermal correction to Enthalpy 0.330233 Eh
Thermal correction to Gibbs Free Energy 0.254130 Eh
Sum of electronic and zero-point Energies -995.056859 Eh
Sum of electronic and thermal Energies -995.035621 Eh
Sum of electronic and thermal Enthalpies -995.034677 Eh
Sum of electronic and thermal Free Energies -995.110780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 3.0305 -1.1846 3.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8518 -127.6300 -126.4616 2.6802 -5.5478 -7.3539

Report data Creative Commons License
This HTML file Creative Commons License