GENERAL INFO

Title: 000207736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123368
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: -1070.50910433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0001 -0.4075 -0.8807 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7802 -113.2322 -132.9973 -15.1246 10.5238 -0.8427

JOB |

Energies

Energy Value Units
SCF Done: -1070.50904563 Eh
Zero-point correction 0.315397 Eh
Thermal correction to Energy 0.335605 Eh
Thermal correction to Enthalpy 0.336549 Eh
Thermal correction to Gibbs Free Energy 0.262625 Eh
Sum of electronic and zero-point Energies -1070.193648 Eh
Sum of electronic and thermal Energies -1070.173441 Eh
Sum of electronic and thermal Enthalpies -1070.172497 Eh
Sum of electronic and thermal Free Energies -1070.246421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0264 -0.5000 0.6589 5.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1327 -114.3297 -133.7334 16.1644 9.2551 -2.0575

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