GENERAL INFO

Title: 000182239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115041
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: -992.986891150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9661 -1.7743 0.4005 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2936 -132.0545 -120.5218 11.8196 4.2657 -6.6455

JOB |

Energies

Energy Value Units
SCF Done: -992.986897785 Eh
Zero-point correction 0.264581 Eh
Thermal correction to Energy 0.282479 Eh
Thermal correction to Enthalpy 0.283423 Eh
Thermal correction to Gibbs Free Energy 0.218651 Eh
Sum of electronic and zero-point Energies -992.722317 Eh
Sum of electronic and thermal Energies -992.704419 Eh
Sum of electronic and thermal Enthalpies -992.703474 Eh
Sum of electronic and thermal Free Energies -992.768247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 -1.7546 -0.4219 2.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1631 -132.4181 -120.3025 -11.2088 4.1148 6.5564

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