GENERAL INFO

Title: 000160392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 5
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: -1032.26077717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0831 1.3033 0.5476 2.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9869 -134.7581 -127.2388 -8.1166 -0.5797 2.1705

JOB |

Energies

Energy Value Units
SCF Done: -1032.26078500 Eh
Zero-point correction 0.291451 Eh
Thermal correction to Energy 0.311351 Eh
Thermal correction to Enthalpy 0.312295 Eh
Thermal correction to Gibbs Free Energy 0.244561 Eh
Sum of electronic and zero-point Energies -1031.969334 Eh
Sum of electronic and thermal Energies -1031.949434 Eh
Sum of electronic and thermal Enthalpies -1031.948490 Eh
Sum of electronic and thermal Free Energies -1032.016224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1195 1.2045 -0.6257 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3162 -135.3897 -126.9636 7.1766 -0.9946 -1.4948

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