GENERAL INFO

Title: 000164615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.961489410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2047 -5.1272 -0.9042 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5251 -125.5131 -116.7245 -22.0036 9.6062 -7.3225

JOB |

Energies

Energy Value Units
SCF Done: -992.961491058 Eh
Zero-point correction 0.264469 Eh
Thermal correction to Energy 0.282979 Eh
Thermal correction to Enthalpy 0.283924 Eh
Thermal correction to Gibbs Free Energy 0.216773 Eh
Sum of electronic and zero-point Energies -992.697022 Eh
Sum of electronic and thermal Energies -992.678512 Eh
Sum of electronic and thermal Enthalpies -992.677567 Eh
Sum of electronic and thermal Free Energies -992.744718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1937 5.0634 -1.2316 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0193 -124.4124 -117.8589 -22.9746 -7.9779 7.5751

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