GENERAL INFO

Title: 000179585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -916.870735361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5171 2.0921 -0.2052 7.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9998 -115.6740 -105.6967 -26.1197 3.3132 -1.4173

JOB |

Energies

Energy Value Units
SCF Done: -916.870780780 Eh
Zero-point correction 0.252923 Eh
Thermal correction to Energy 0.269780 Eh
Thermal correction to Enthalpy 0.270724 Eh
Thermal correction to Gibbs Free Energy 0.209145 Eh
Sum of electronic and zero-point Energies -916.617858 Eh
Sum of electronic and thermal Energies -916.601001 Eh
Sum of electronic and thermal Enthalpies -916.600057 Eh
Sum of electronic and thermal Free Energies -916.661636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5844 1.8458 0.0382 7.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1109 -114.1080 -105.2934 -26.3136 4.1180 -2.1806

Report data Creative Commons License
This HTML file Creative Commons License