GENERAL INFO

Title: 000025862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17319
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: -992.974161544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0508 5.4972 -2.6643 7.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6982 -124.2123 -127.0627 -14.9677 8.0564 -1.8590

JOB |

Energies

Energy Value Units
SCF Done: -992.974171218 Eh
Zero-point correction 0.262812 Eh
Thermal correction to Energy 0.281806 Eh
Thermal correction to Enthalpy 0.282750 Eh
Thermal correction to Gibbs Free Energy 0.214170 Eh
Sum of electronic and zero-point Energies -992.711359 Eh
Sum of electronic and thermal Energies -992.692365 Eh
Sum of electronic and thermal Enthalpies -992.691421 Eh
Sum of electronic and thermal Free Energies -992.760001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2583 5.9667 0.0022 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0221 -124.0281 -127.9994 -15.2873 -0.1673 0.1268

Report data Creative Commons License
This HTML file Creative Commons License