GENERAL INFO

Title: 000069928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49551
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: -992.973405336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -8.3990 -0.0006 8.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2364 -115.2230 -121.8182 -0.0247 10.2169 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -992.973403694 Eh
Zero-point correction 0.263480 Eh
Thermal correction to Energy 0.282897 Eh
Thermal correction to Enthalpy 0.283842 Eh
Thermal correction to Gibbs Free Energy 0.213183 Eh
Sum of electronic and zero-point Energies -992.709924 Eh
Sum of electronic and thermal Energies -992.690506 Eh
Sum of electronic and thermal Enthalpies -992.689562 Eh
Sum of electronic and thermal Free Energies -992.760221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 8.3990 -0.0050 8.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1739 -117.8425 -121.8806 -0.0100 -10.1230 -0.0242

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