GENERAL INFO

Title: 000265814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.865906682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3789 -1.7735 -1.0870 3.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8025 -110.2782 -114.9910 8.7093 0.4775 -0.7882

JOB |

Energies

Energy Value Units
SCF Done: -822.865920221 Eh
Zero-point correction 0.271777 Eh
Thermal correction to Energy 0.287394 Eh
Thermal correction to Enthalpy 0.288338 Eh
Thermal correction to Gibbs Free Energy 0.227731 Eh
Sum of electronic and zero-point Energies -822.594144 Eh
Sum of electronic and thermal Energies -822.578527 Eh
Sum of electronic and thermal Enthalpies -822.577582 Eh
Sum of electronic and thermal Free Energies -822.638189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 -1.8918 -0.3517 3.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2347 -114.3852 -112.8997 -5.2249 -1.1286 0.4522

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