GENERAL INFO

Title: 000155327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1184.81449996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7523 5.5838 2.7925 6.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0046 -151.3346 -149.8911 22.4261 3.2172 2.9171

JOB |

Energies

Energy Value Units
SCF Done: -1184.81439269 Eh
Zero-point correction 0.342258 Eh
Thermal correction to Energy 0.365415 Eh
Thermal correction to Enthalpy 0.366359 Eh
Thermal correction to Gibbs Free Energy 0.289044 Eh
Sum of electronic and zero-point Energies -1184.472135 Eh
Sum of electronic and thermal Energies -1184.448978 Eh
Sum of electronic and thermal Enthalpies -1184.448034 Eh
Sum of electronic and thermal Free Energies -1184.525349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 -5.5052 3.1054 6.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0207 -154.2166 -150.0993 21.0455 -4.2604 -1.7953

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