GENERAL INFO

Title: 000229890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.950508890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5417 -3.3225 -1.9786 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6738 -113.5310 -119.7293 -9.0094 -4.6985 1.5479

JOB |

Energies

Energy Value Units
SCF Done: -992.950551476 Eh
Zero-point correction 0.265200 Eh
Thermal correction to Energy 0.282907 Eh
Thermal correction to Enthalpy 0.283851 Eh
Thermal correction to Gibbs Free Energy 0.216603 Eh
Sum of electronic and zero-point Energies -992.685352 Eh
Sum of electronic and thermal Energies -992.667645 Eh
Sum of electronic and thermal Enthalpies -992.666701 Eh
Sum of electronic and thermal Free Energies -992.733948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 3.5176 1.5154 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5098 -114.9573 -119.4273 8.4800 4.1151 0.9979

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