GENERAL INFO

Title: 000296689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2
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: -804.403636166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 3.7804 1.9343 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6504 -109.7755 -110.0902 1.7360 0.7862 6.0650

JOB |

Energies

Energy Value Units
SCF Done: -804.403646318 Eh
Zero-point correction 0.236974 Eh
Thermal correction to Energy 0.251876 Eh
Thermal correction to Enthalpy 0.252820 Eh
Thermal correction to Gibbs Free Energy 0.193196 Eh
Sum of electronic and zero-point Energies -804.166673 Eh
Sum of electronic and thermal Energies -804.151771 Eh
Sum of electronic and thermal Enthalpies -804.150826 Eh
Sum of electronic and thermal Free Energies -804.210450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7950 -4.2037 -0.5725 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6890 -104.0888 -115.7264 1.9372 0.4403 -2.1339

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