GENERAL INFO

Title: 000239556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O6
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: -994.351673090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 1.4085 0.5360 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0881 -122.1396 -123.5946 -7.9953 11.9717 5.4977

JOB |

Energies

Energy Value Units
SCF Done: -994.351643748 Eh
Zero-point correction 0.300745 Eh
Thermal correction to Energy 0.320640 Eh
Thermal correction to Enthalpy 0.321584 Eh
Thermal correction to Gibbs Free Energy 0.249277 Eh
Sum of electronic and zero-point Energies -994.050898 Eh
Sum of electronic and thermal Energies -994.031004 Eh
Sum of electronic and thermal Enthalpies -994.030059 Eh
Sum of electronic and thermal Free Energies -994.102367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 -1.5012 0.4480 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4592 -115.8180 -119.5326 -5.4285 -19.5777 4.0187

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