GENERAL INFO

Title: 000253090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5
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: -1032.18172491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4159 -6.1409 2.0865 6.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7814 -115.7902 -131.5854 -0.3813 -0.6747 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -1032.18176062 Eh
Zero-point correction 0.290252 Eh
Thermal correction to Energy 0.311483 Eh
Thermal correction to Enthalpy 0.312427 Eh
Thermal correction to Gibbs Free Energy 0.238143 Eh
Sum of electronic and zero-point Energies -1031.891508 Eh
Sum of electronic and thermal Energies -1031.870278 Eh
Sum of electronic and thermal Enthalpies -1031.869334 Eh
Sum of electronic and thermal Free Energies -1031.943617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 -6.5903 0.4234 6.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4939 -116.7548 -130.4270 -0.1941 -2.7260 2.6061

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