GENERAL INFO

Title: 000100379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -822.837523868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1155 -6.5269 0.0134 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4473 -117.0871 -115.9125 -14.8078 -1.4945 0.8898

JOB |

Energies

Energy Value Units
SCF Done: -822.837553378 Eh
Zero-point correction 0.270353 Eh
Thermal correction to Energy 0.286932 Eh
Thermal correction to Enthalpy 0.287876 Eh
Thermal correction to Gibbs Free Energy 0.225857 Eh
Sum of electronic and zero-point Energies -822.567201 Eh
Sum of electronic and thermal Energies -822.550621 Eh
Sum of electronic and thermal Enthalpies -822.549677 Eh
Sum of electronic and thermal Free Energies -822.611696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3183 -6.4890 0.0132 6.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0186 -118.5329 -115.9161 -12.4992 -1.4684 0.7839

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