GENERAL INFO

Title: 000263529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.546369482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 -6.0411 2.5928 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3581 -129.6554 -113.0958 3.2796 -4.1880 9.0115

JOB |

Energies

Energy Value Units
SCF Done: -879.546344163 Eh
Zero-point correction 0.241376 Eh
Thermal correction to Energy 0.257288 Eh
Thermal correction to Enthalpy 0.258232 Eh
Thermal correction to Gibbs Free Energy 0.196522 Eh
Sum of electronic and zero-point Energies -879.304968 Eh
Sum of electronic and thermal Energies -879.289056 Eh
Sum of electronic and thermal Enthalpies -879.288112 Eh
Sum of electronic and thermal Free Energies -879.349822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 -6.2724 -0.3510 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4070 -130.3832 -109.4903 10.1786 -1.0465 -1.8059

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