GENERAL INFO

Title: 000224034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131315
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: -957.109893895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 -0.5283 0.1509 0.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5847 -111.1786 -119.9611 -3.0302 -3.7451 2.3250

JOB |

Energies

Energy Value Units
SCF Done: -957.109823888 Eh
Zero-point correction 0.289024 Eh
Thermal correction to Energy 0.308084 Eh
Thermal correction to Enthalpy 0.309028 Eh
Thermal correction to Gibbs Free Energy 0.238080 Eh
Sum of electronic and zero-point Energies -956.820800 Eh
Sum of electronic and thermal Energies -956.801740 Eh
Sum of electronic and thermal Enthalpies -956.800796 Eh
Sum of electronic and thermal Free Energies -956.871743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 0.5796 0.0865 0.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6979 -113.7026 -120.2683 -3.0830 4.1189 -1.4221

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