GENERAL INFO

Title: 000182338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 6
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: -994.349513712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7692 -3.3776 -1.0262 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5406 -126.0683 -117.8138 -3.3655 -1.4392 1.9138

JOB |

Energies

Energy Value Units
SCF Done: -994.349499676 Eh
Zero-point correction 0.301260 Eh
Thermal correction to Energy 0.321199 Eh
Thermal correction to Enthalpy 0.322143 Eh
Thermal correction to Gibbs Free Energy 0.252148 Eh
Sum of electronic and zero-point Energies -994.048240 Eh
Sum of electronic and thermal Energies -994.028301 Eh
Sum of electronic and thermal Enthalpies -994.027357 Eh
Sum of electronic and thermal Free Energies -994.097351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 -3.4843 -0.0747 3.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5381 -123.5546 -119.7384 3.4967 -0.1478 -3.9314

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