GENERAL INFO

Title: 000268751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
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: -1031.03561774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.0084 2.6826 2.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7088 -129.6063 -115.6256 -3.7833 0.2359 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1031.03566398 Eh
Zero-point correction 0.267687 Eh
Thermal correction to Energy 0.288087 Eh
Thermal correction to Enthalpy 0.289031 Eh
Thermal correction to Gibbs Free Energy 0.215375 Eh
Sum of electronic and zero-point Energies -1030.767977 Eh
Sum of electronic and thermal Energies -1030.747577 Eh
Sum of electronic and thermal Enthalpies -1030.746633 Eh
Sum of electronic and thermal Free Energies -1030.820289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.6825 0.0010 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1222 -116.3659 -129.1935 -0.0006 0.1391 -0.0040

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