GENERAL INFO

Title: 000152936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1144.45109329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 2.9776 1.4444 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0999 -124.2807 -132.7776 9.6362 -7.7063 -7.1099

JOB |

Energies

Energy Value Units
SCF Done: -1144.45105911 Eh
Zero-point correction 0.295829 Eh
Thermal correction to Energy 0.316375 Eh
Thermal correction to Enthalpy 0.317319 Eh
Thermal correction to Gibbs Free Energy 0.244784 Eh
Sum of electronic and zero-point Energies -1144.155230 Eh
Sum of electronic and thermal Energies -1144.134684 Eh
Sum of electronic and thermal Enthalpies -1144.133740 Eh
Sum of electronic and thermal Free Energies -1144.206275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 1.9772 2.5131 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5478 -122.3816 -136.4036 10.5599 -3.6280 -1.5558

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