GENERAL INFO

Title: 000153629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 4
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: -957.041757786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 4.9638 1.1663 5.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1303 -129.5723 -117.1175 -3.2171 -2.4038 -3.0017

JOB |

Energies

Energy Value Units
SCF Done: -957.041760533 Eh
Zero-point correction 0.286276 Eh
Thermal correction to Energy 0.306422 Eh
Thermal correction to Enthalpy 0.307366 Eh
Thermal correction to Gibbs Free Energy 0.234106 Eh
Sum of electronic and zero-point Energies -956.755484 Eh
Sum of electronic and thermal Energies -956.735338 Eh
Sum of electronic and thermal Enthalpies -956.734394 Eh
Sum of electronic and thermal Free Energies -956.807655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 -4.1344 2.9129 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4638 -126.5774 -121.3768 -1.2094 2.2918 7.0304

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