GENERAL INFO

Title: 000053653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 2
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: -859.680854881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5294 0.9865 0.0338 4.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1342 -103.5267 -119.9026 3.2255 2.3216 5.2656

JOB |

Energies

Energy Value Units
SCF Done: -859.680846142 Eh
Zero-point correction 0.254271 Eh
Thermal correction to Energy 0.269774 Eh
Thermal correction to Enthalpy 0.270718 Eh
Thermal correction to Gibbs Free Energy 0.211807 Eh
Sum of electronic and zero-point Energies -859.426575 Eh
Sum of electronic and thermal Energies -859.411072 Eh
Sum of electronic and thermal Enthalpies -859.410128 Eh
Sum of electronic and thermal Free Energies -859.469039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 0.9615 0.0546 4.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9857 -103.7097 -119.7460 3.3886 2.3928 5.4807

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