GENERAL INFO

Title: 000088316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1070.48060419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5290 -0.2208 -2.3821 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3814 -135.3899 -119.5586 3.8376 3.4476 1.8791

JOB |

Energies

Energy Value Units
SCF Done: -1070.48053497 Eh
Zero-point correction 0.314862 Eh
Thermal correction to Energy 0.335034 Eh
Thermal correction to Enthalpy 0.335978 Eh
Thermal correction to Gibbs Free Energy 0.264777 Eh
Sum of electronic and zero-point Energies -1070.165673 Eh
Sum of electronic and thermal Energies -1070.145501 Eh
Sum of electronic and thermal Enthalpies -1070.144557 Eh
Sum of electronic and thermal Free Energies -1070.215758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5740 -0.5448 2.2988 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3894 -135.5358 -120.0061 -1.3872 -3.6167 -2.9472

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