GENERAL INFO

Title: 000188183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 8
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: -1256.47019121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2419 7.5458 0.0659 7.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2232 -142.8755 -142.3360 -36.8333 17.4402 -0.9202

JOB |

Energies

Energy Value Units
SCF Done: -1256.47007835 Eh
Zero-point correction 0.284139 Eh
Thermal correction to Energy 0.305428 Eh
Thermal correction to Enthalpy 0.306372 Eh
Thermal correction to Gibbs Free Energy 0.233388 Eh
Sum of electronic and zero-point Energies -1256.185939 Eh
Sum of electronic and thermal Energies -1256.164650 Eh
Sum of electronic and thermal Enthalpies -1256.163706 Eh
Sum of electronic and thermal Free Energies -1256.236690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3237 7.4925 -0.7683 7.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9020 -142.9276 -141.0111 39.0704 11.9572 1.8215

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