GENERAL INFO

Title: 000225870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O6
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: -991.979883293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6122 -2.3915 1.5441 2.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2589 -107.0999 -119.5126 -7.2826 0.1969 2.6618

JOB |

Energies

Energy Value Units
SCF Done: -991.979835724 Eh
Zero-point correction 0.255394 Eh
Thermal correction to Energy 0.274395 Eh
Thermal correction to Enthalpy 0.275340 Eh
Thermal correction to Gibbs Free Energy 0.205306 Eh
Sum of electronic and zero-point Energies -991.724441 Eh
Sum of electronic and thermal Energies -991.705440 Eh
Sum of electronic and thermal Enthalpies -991.704496 Eh
Sum of electronic and thermal Free Energies -991.774530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 2.2862 1.7836 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3588 -108.9760 -120.0256 -4.3185 -1.0626 -1.6154

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