GENERAL INFO

Title: 000238547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.731992816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 -0.4066 2.0126 3.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1142 -114.8238 -113.1278 7.4258 0.9243 -4.9675

JOB |

Energies

Energy Value Units
SCF Done: -880.731988557 Eh
Zero-point correction 0.261629 Eh
Thermal correction to Energy 0.279248 Eh
Thermal correction to Enthalpy 0.280192 Eh
Thermal correction to Gibbs Free Energy 0.211905 Eh
Sum of electronic and zero-point Energies -880.470360 Eh
Sum of electronic and thermal Energies -880.452740 Eh
Sum of electronic and thermal Enthalpies -880.451796 Eh
Sum of electronic and thermal Free Energies -880.520084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8950 -1.2774 -1.6824 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6186 -110.4292 -117.8545 -5.3726 2.5128 3.7099

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