GENERAL INFO

Title: 000282094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO
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: -783.309265991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -2.2772 3.1985 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9080 -115.6068 -113.9669 -16.6515 -7.8979 -6.5565

JOB |

Energies

Energy Value Units
SCF Done: -783.309254665 Eh
Zero-point correction 0.226763 Eh
Thermal correction to Energy 0.241075 Eh
Thermal correction to Enthalpy 0.242020 Eh
Thermal correction to Gibbs Free Energy 0.185584 Eh
Sum of electronic and zero-point Energies -783.082492 Eh
Sum of electronic and thermal Energies -783.068179 Eh
Sum of electronic and thermal Enthalpies -783.067235 Eh
Sum of electronic and thermal Free Energies -783.123671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1219 2.3969 -3.2198 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1433 -114.5645 -115.3027 16.5833 8.0523 -6.8277

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