GENERAL INFO

Title: 000180633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 8
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: -1221.93120579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9280 1.3453 -0.2295 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4770 -141.1607 -127.5693 -4.5126 8.4783 5.8112

JOB |

Energies

Energy Value Units
SCF Done: -1221.93105871 Eh
Zero-point correction 0.341771 Eh
Thermal correction to Energy 0.366417 Eh
Thermal correction to Enthalpy 0.367361 Eh
Thermal correction to Gibbs Free Energy 0.284624 Eh
Sum of electronic and zero-point Energies -1221.589288 Eh
Sum of electronic and thermal Energies -1221.564642 Eh
Sum of electronic and thermal Enthalpies -1221.563698 Eh
Sum of electronic and thermal Free Energies -1221.646435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9392 1.0697 -0.7878 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4590 -133.6481 -138.2449 12.5764 -0.9771 6.8369

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