GENERAL INFO

Title: 000241916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146835
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: -994.423517340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 2.2163 1.2529 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4411 -111.0916 -131.1002 11.8984 21.6604 -6.4906

JOB |

Energies

Energy Value Units
SCF Done: -994.423495862 Eh
Zero-point correction 0.301224 Eh
Thermal correction to Energy 0.321365 Eh
Thermal correction to Enthalpy 0.322309 Eh
Thermal correction to Gibbs Free Energy 0.248982 Eh
Sum of electronic and zero-point Energies -994.122271 Eh
Sum of electronic and thermal Energies -994.102131 Eh
Sum of electronic and thermal Enthalpies -994.101186 Eh
Sum of electronic and thermal Free Energies -994.174514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6685 1.3676 -2.1527 3.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1058 -110.1293 -131.8457 0.0249 24.0041 -4.7743

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