GENERAL INFO

Title: 000067236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 3
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: -879.556862129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5552 1.0819 1.0857 3.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9214 -111.8805 -114.2175 5.5921 4.5302 9.3226

JOB |

Energies

Energy Value Units
SCF Done: -879.556816672 Eh
Zero-point correction 0.240401 Eh
Thermal correction to Energy 0.255705 Eh
Thermal correction to Enthalpy 0.256649 Eh
Thermal correction to Gibbs Free Energy 0.196280 Eh
Sum of electronic and zero-point Energies -879.316416 Eh
Sum of electronic and thermal Energies -879.301112 Eh
Sum of electronic and thermal Enthalpies -879.300167 Eh
Sum of electronic and thermal Free Energies -879.360536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5328 -1.5819 0.0638 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6395 -103.5505 -122.4417 6.5210 0.2795 0.1791

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