GENERAL INFO

Title: 000278424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.767091308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3914 -1.2292 -3.8930 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2127 -103.8808 -100.4061 2.0328 -10.7290 -7.1336

JOB |

Energies

Energy Value Units
SCF Done: -748.767081981 Eh
Zero-point correction 0.285792 Eh
Thermal correction to Energy 0.302075 Eh
Thermal correction to Enthalpy 0.303019 Eh
Thermal correction to Gibbs Free Energy 0.239856 Eh
Sum of electronic and zero-point Energies -748.481290 Eh
Sum of electronic and thermal Energies -748.465007 Eh
Sum of electronic and thermal Enthalpies -748.464063 Eh
Sum of electronic and thermal Free Energies -748.527226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 1.6102 -3.7383 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9451 -105.0851 -99.4229 1.3119 10.4077 6.7213

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