GENERAL INFO

Title: 000181132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 6
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: -1068.12169001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 -1.4904 1.1154 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7698 -136.7242 -124.2760 -15.4322 -10.8588 1.5831

JOB |

Energies

Energy Value Units
SCF Done: -1068.12168396 Eh
Zero-point correction 0.268640 Eh
Thermal correction to Energy 0.287865 Eh
Thermal correction to Enthalpy 0.288809 Eh
Thermal correction to Gibbs Free Energy 0.220092 Eh
Sum of electronic and zero-point Energies -1067.853044 Eh
Sum of electronic and thermal Energies -1067.833819 Eh
Sum of electronic and thermal Enthalpies -1067.832875 Eh
Sum of electronic and thermal Free Energies -1067.901592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 -1.3637 1.2926 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5918 -136.2429 -125.0280 -16.4685 -8.7853 2.5632

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