GENERAL INFO

Title: 000272565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.942665202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7641 8.3350 -0.4650 9.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1967 -132.7271 -122.6615 -24.1377 0.3990 5.5806

JOB |

Energies

Energy Value Units
SCF Done: -898.942679339 Eh
Zero-point correction 0.280260 Eh
Thermal correction to Energy 0.298507 Eh
Thermal correction to Enthalpy 0.299451 Eh
Thermal correction to Gibbs Free Energy 0.233062 Eh
Sum of electronic and zero-point Energies -898.662419 Eh
Sum of electronic and thermal Energies -898.644173 Eh
Sum of electronic and thermal Enthalpies -898.643229 Eh
Sum of electronic and thermal Free Energies -898.709617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 -8.3522 1.1657 9.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9792 -132.0148 -123.8324 24.0381 -3.2909 6.4177

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