GENERAL INFO

Title: 000148601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1069.24709224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 -0.3803 2.3317 2.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4495 -114.4539 -125.7138 -6.4899 -0.7513 4.7177

JOB |

Energies

Energy Value Units
SCF Done: -1069.24711493 Eh
Zero-point correction 0.287843 Eh
Thermal correction to Energy 0.309410 Eh
Thermal correction to Enthalpy 0.310354 Eh
Thermal correction to Gibbs Free Energy 0.237202 Eh
Sum of electronic and zero-point Energies -1068.959272 Eh
Sum of electronic and thermal Energies -1068.937705 Eh
Sum of electronic and thermal Enthalpies -1068.936761 Eh
Sum of electronic and thermal Free Energies -1069.009913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2178 0.7867 2.2251 2.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7917 -116.7972 -123.5751 -7.3080 2.5311 -5.8242

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