GENERAL INFO

Title: 000109695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85124
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: -992.984864847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1280 -1.3883 -0.7059 1.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6353 -110.5963 -126.0189 6.0248 8.3398 -1.2891

JOB |

Energies

Energy Value Units
SCF Done: -992.984885531 Eh
Zero-point correction 0.265006 Eh
Thermal correction to Energy 0.283550 Eh
Thermal correction to Enthalpy 0.284494 Eh
Thermal correction to Gibbs Free Energy 0.216407 Eh
Sum of electronic and zero-point Energies -992.719880 Eh
Sum of electronic and thermal Energies -992.701335 Eh
Sum of electronic and thermal Enthalpies -992.700391 Eh
Sum of electronic and thermal Free Energies -992.768479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -1.4339 -0.6205 1.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7378 -109.3043 -126.0318 7.1358 7.8918 -1.5546

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