GENERAL INFO

Title: 000099940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1216.94309702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0298 1.1844 -0.5151 4.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2981 -148.1340 -142.5881 -11.0437 2.2755 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -1216.94309707 Eh
Zero-point correction 0.240482 Eh
Thermal correction to Energy 0.259308 Eh
Thermal correction to Enthalpy 0.260253 Eh
Thermal correction to Gibbs Free Energy 0.193946 Eh
Sum of electronic and zero-point Energies -1216.702615 Eh
Sum of electronic and thermal Energies -1216.683789 Eh
Sum of electronic and thermal Enthalpies -1216.682844 Eh
Sum of electronic and thermal Free Energies -1216.749151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0248 1.1892 0.5427 4.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3739 -148.2493 -142.6365 11.1379 2.1823 -0.9846

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