GENERAL INFO

Title: 000235260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O6
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: -1068.14890982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0004 0.0005 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7028 -119.2077 -125.7877 -9.7200 20.4505 0.3751

JOB |

Energies

Energy Value Units
SCF Done: -1068.14894418 Eh
Zero-point correction 0.267916 Eh
Thermal correction to Energy 0.288228 Eh
Thermal correction to Enthalpy 0.289172 Eh
Thermal correction to Gibbs Free Energy 0.216746 Eh
Sum of electronic and zero-point Energies -1067.881028 Eh
Sum of electronic and thermal Energies -1067.860716 Eh
Sum of electronic and thermal Enthalpies -1067.859772 Eh
Sum of electronic and thermal Free Energies -1067.932198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0003 -0.0005 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6388 -120.2262 -124.8316 13.4010 18.2924 -1.8363

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