GENERAL INFO

Title: 000015409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 1
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: -748.842825848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5613 -1.7302 2.9305 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9362 -103.0152 -101.9017 -3.5542 1.9955 2.6147

JOB |

Energies

Energy Value Units
SCF Done: -748.842789428 Eh
Zero-point correction 0.286195 Eh
Thermal correction to Energy 0.302754 Eh
Thermal correction to Enthalpy 0.303698 Eh
Thermal correction to Gibbs Free Energy 0.240049 Eh
Sum of electronic and zero-point Energies -748.556595 Eh
Sum of electronic and thermal Energies -748.540035 Eh
Sum of electronic and thermal Enthalpies -748.539091 Eh
Sum of electronic and thermal Free Energies -748.602740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1190 -1.3955 -2.9493 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5598 -103.4737 -102.7962 1.9499 1.0908 -3.0230

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