GENERAL INFO

Title: 000222515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132593
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: -992.965237096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1035 1.3284 -1.0821 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3084 -113.2979 -113.8454 -17.0384 8.1473 -11.8067

JOB |

Energies

Energy Value Units
SCF Done: -992.965264567 Eh
Zero-point correction 0.265395 Eh
Thermal correction to Energy 0.283040 Eh
Thermal correction to Enthalpy 0.283984 Eh
Thermal correction to Gibbs Free Energy 0.220928 Eh
Sum of electronic and zero-point Energies -992.699870 Eh
Sum of electronic and thermal Energies -992.682225 Eh
Sum of electronic and thermal Enthalpies -992.681280 Eh
Sum of electronic and thermal Free Energies -992.744336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1668 -1.2763 -1.0788 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7220 -112.5637 -113.2025 -16.0174 -7.6375 12.3945

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