GENERAL INFO

Title: 000186443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 7
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: -1145.69235067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4943 1.5049 0.3725 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2952 -127.3306 -130.9094 9.8169 -13.4479 3.7959

JOB |

Energies

Energy Value Units
SCF Done: -1145.69228370 Eh
Zero-point correction 0.315048 Eh
Thermal correction to Energy 0.338506 Eh
Thermal correction to Enthalpy 0.339450 Eh
Thermal correction to Gibbs Free Energy 0.258036 Eh
Sum of electronic and zero-point Energies -1145.377236 Eh
Sum of electronic and thermal Energies -1145.353778 Eh
Sum of electronic and thermal Enthalpies -1145.352834 Eh
Sum of electronic and thermal Free Energies -1145.434247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4416 -1.4908 0.6644 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8565 -127.1877 -135.6689 8.9589 14.1334 -4.7092

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