GENERAL INFO

Title: 000147359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -840.701229429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2716 -0.1780 -2.8709 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7313 -115.3220 -104.0582 -7.2439 -8.5721 9.2131

JOB |

Energies

Energy Value Units
SCF Done: -840.701204148 Eh
Zero-point correction 0.241180 Eh
Thermal correction to Energy 0.257208 Eh
Thermal correction to Enthalpy 0.258153 Eh
Thermal correction to Gibbs Free Energy 0.196545 Eh
Sum of electronic and zero-point Energies -840.460024 Eh
Sum of electronic and thermal Energies -840.443996 Eh
Sum of electronic and thermal Enthalpies -840.443051 Eh
Sum of electronic and thermal Free Energies -840.504659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 0.9346 -2.7205 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4567 -120.4143 -98.7236 -3.2328 -10.0340 2.5096

Report data Creative Commons License
This HTML file Creative Commons License