GENERAL INFO

Title: 000160474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -991.773504017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -0.8116 -0.0577 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6536 -117.7458 -124.4154 -4.4629 -1.9374 4.1132

JOB |

Energies

Energy Value Units
SCF Done: -991.773497702 Eh
Zero-point correction 0.242283 Eh
Thermal correction to Energy 0.260677 Eh
Thermal correction to Enthalpy 0.261622 Eh
Thermal correction to Gibbs Free Energy 0.195769 Eh
Sum of electronic and zero-point Energies -991.531215 Eh
Sum of electronic and thermal Energies -991.512820 Eh
Sum of electronic and thermal Enthalpies -991.511876 Eh
Sum of electronic and thermal Free Energies -991.577728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 0.8356 -0.0219 1.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1708 -117.0888 -124.7448 -5.2643 1.5432 -3.8952

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