GENERAL INFO

Title: 000236809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO
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: -784.545401832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 5.3466 -0.2098 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2281 -93.2403 -119.0304 -9.2386 0.4355 -0.9714

JOB |

Energies

Energy Value Units
SCF Done: -784.545404655 Eh
Zero-point correction 0.249988 Eh
Thermal correction to Energy 0.265142 Eh
Thermal correction to Enthalpy 0.266086 Eh
Thermal correction to Gibbs Free Energy 0.205875 Eh
Sum of electronic and zero-point Energies -784.295417 Eh
Sum of electronic and thermal Energies -784.280263 Eh
Sum of electronic and thermal Enthalpies -784.279318 Eh
Sum of electronic and thermal Free Energies -784.339529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 5.3520 -0.0082 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1719 -93.4781 -119.0671 -9.2692 0.0018 -0.0298

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