GENERAL INFO

Title: 000185445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111077
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: -840.633002449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3853 1.4376 0.2067 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0709 -94.2319 -99.8585 -3.6081 -5.8220 -1.5059

JOB |

Energies

Energy Value Units
SCF Done: -840.633005716 Eh
Zero-point correction 0.238507 Eh
Thermal correction to Energy 0.256248 Eh
Thermal correction to Enthalpy 0.257192 Eh
Thermal correction to Gibbs Free Energy 0.191723 Eh
Sum of electronic and zero-point Energies -840.394498 Eh
Sum of electronic and thermal Energies -840.376758 Eh
Sum of electronic and thermal Enthalpies -840.375814 Eh
Sum of electronic and thermal Free Energies -840.441283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 -1.6199 0.0557 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9195 -95.1932 -99.6857 -2.0765 4.4693 3.1121

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