GENERAL INFO

Title: 000226339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O6
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: -1065.67357957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 3.5642 -0.0165 3.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4617 -127.2536 -125.0330 0.1377 6.7424 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1065.67357270 Eh
Zero-point correction 0.224072 Eh
Thermal correction to Energy 0.242274 Eh
Thermal correction to Enthalpy 0.243218 Eh
Thermal correction to Gibbs Free Energy 0.172327 Eh
Sum of electronic and zero-point Energies -1065.449501 Eh
Sum of electronic and thermal Energies -1065.431299 Eh
Sum of electronic and thermal Enthalpies -1065.430355 Eh
Sum of electronic and thermal Free Energies -1065.501246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0118 -3.5646 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6596 -125.8360 -128.1414 3.7217 0.0014 0.0039

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