GENERAL INFO

Title: 000227448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.032143959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2266 3.1725 4.4274 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7326 -108.0145 -126.8713 -7.5991 4.7744 4.5136

JOB |

Energies

Energy Value Units
SCF Done: -957.032153891 Eh
Zero-point correction 0.286157 Eh
Thermal correction to Energy 0.306288 Eh
Thermal correction to Enthalpy 0.307233 Eh
Thermal correction to Gibbs Free Energy 0.234587 Eh
Sum of electronic and zero-point Energies -956.745997 Eh
Sum of electronic and thermal Energies -956.725865 Eh
Sum of electronic and thermal Enthalpies -956.724921 Eh
Sum of electronic and thermal Free Energies -956.797567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 -4.8435 2.3481 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8928 -109.4778 -127.7839 -5.8608 -2.3099 4.6285

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