GENERAL INFO

Title: 000076443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48843
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: -994.351252604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5517 0.6882 -2.7367 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5482 -123.6530 -113.1183 5.3201 -0.9370 7.2753

JOB |

Energies

Energy Value Units
SCF Done: -994.351245460 Eh
Zero-point correction 0.297714 Eh
Thermal correction to Energy 0.320137 Eh
Thermal correction to Enthalpy 0.321081 Eh
Thermal correction to Gibbs Free Energy 0.243298 Eh
Sum of electronic and zero-point Energies -994.053531 Eh
Sum of electronic and thermal Energies -994.031109 Eh
Sum of electronic and thermal Enthalpies -994.030165 Eh
Sum of electronic and thermal Free Energies -994.107948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6308 1.6268 2.2503 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8016 -128.3078 -109.4396 -3.9693 -0.1582 -2.5679

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