GENERAL INFO

Title: 000084405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54895
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: -992.987797766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 -3.0319 -0.0041 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3724 -108.2729 -120.9363 0.0033 12.0209 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -992.987807183 Eh
Zero-point correction 0.263471 Eh
Thermal correction to Energy 0.283233 Eh
Thermal correction to Enthalpy 0.284177 Eh
Thermal correction to Gibbs Free Energy 0.212350 Eh
Sum of electronic and zero-point Energies -992.724336 Eh
Sum of electronic and thermal Energies -992.704574 Eh
Sum of electronic and thermal Enthalpies -992.703630 Eh
Sum of electronic and thermal Free Energies -992.775457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 3.0320 -0.0065 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8576 -108.9161 -121.4512 -0.0096 -12.1680 -0.0181

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