GENERAL INFO

Title: 000170290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102492
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: -840.716923826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3864 4.9500 -1.4698 5.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2919 -93.9207 -104.8787 -0.8588 -10.5583 2.8089

JOB |

Energies

Energy Value Units
SCF Done: -840.716881682 Eh
Zero-point correction 0.239011 Eh
Thermal correction to Energy 0.257049 Eh
Thermal correction to Enthalpy 0.257993 Eh
Thermal correction to Gibbs Free Energy 0.190815 Eh
Sum of electronic and zero-point Energies -840.477871 Eh
Sum of electronic and thermal Energies -840.459832 Eh
Sum of electronic and thermal Enthalpies -840.458888 Eh
Sum of electronic and thermal Free Energies -840.526066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2398 5.2225 0.2520 5.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1650 -96.7808 -104.4041 -1.7381 -8.5137 -4.5856

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