GENERAL INFO

Title: 000071040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -824.050526118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3445 0.4980 0.3637 0.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9657 -100.1514 -114.6171 -3.6478 1.3987 2.1027

JOB |

Energies

Energy Value Units
SCF Done: -824.050507567 Eh
Zero-point correction 0.290872 Eh
Thermal correction to Energy 0.308891 Eh
Thermal correction to Enthalpy 0.309835 Eh
Thermal correction to Gibbs Free Energy 0.244439 Eh
Sum of electronic and zero-point Energies -823.759636 Eh
Sum of electronic and thermal Energies -823.741616 Eh
Sum of electronic and thermal Enthalpies -823.740672 Eh
Sum of electronic and thermal Free Energies -823.806069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 -0.5064 -0.3292 0.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6588 -100.3458 -114.8793 3.3051 -1.5603 1.1015

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