GENERAL INFO

Title: 000221419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132861
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: -1032.19503276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 -3.5991 -0.4949 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1329 -119.7124 -125.2870 -10.5579 -3.0159 2.9689

JOB |

Energies

Energy Value Units
SCF Done: -1032.19501187 Eh
Zero-point correction 0.292822 Eh
Thermal correction to Energy 0.312775 Eh
Thermal correction to Enthalpy 0.313720 Eh
Thermal correction to Gibbs Free Energy 0.240740 Eh
Sum of electronic and zero-point Energies -1031.902190 Eh
Sum of electronic and thermal Energies -1031.882236 Eh
Sum of electronic and thermal Enthalpies -1031.881292 Eh
Sum of electronic and thermal Free Energies -1031.954272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8237 3.3642 0.1097 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9654 -122.3867 -126.1210 -8.8268 0.6744 -1.2025

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