GENERAL INFO

Title: 000157112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95197
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: -995.326209190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9712 8.6557 -1.3752 10.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4488 -120.0010 -129.5918 -5.9180 -9.9548 -5.0751

JOB |

Energies

Energy Value Units
SCF Done: -995.326215591 Eh
Zero-point correction 0.306877 Eh
Thermal correction to Energy 0.328105 Eh
Thermal correction to Enthalpy 0.329049 Eh
Thermal correction to Gibbs Free Energy 0.255841 Eh
Sum of electronic and zero-point Energies -995.019338 Eh
Sum of electronic and thermal Energies -994.998111 Eh
Sum of electronic and thermal Enthalpies -994.997166 Eh
Sum of electronic and thermal Free Energies -995.070375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5249 -8.3057 -1.4208 10.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9169 -119.2922 -130.1851 -6.3171 8.7216 6.2016

Report data Creative Commons License
This HTML file Creative Commons License