GENERAL INFO

Title: 000257833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -823.946594938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8333 -0.0037 -1.5556 6.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8815 -102.5094 -116.5926 0.1240 -4.9568 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -823.946603301 Eh
Zero-point correction 0.291434 Eh
Thermal correction to Energy 0.308797 Eh
Thermal correction to Enthalpy 0.309741 Eh
Thermal correction to Gibbs Free Energy 0.241278 Eh
Sum of electronic and zero-point Energies -823.655170 Eh
Sum of electronic and thermal Energies -823.637807 Eh
Sum of electronic and thermal Enthalpies -823.636862 Eh
Sum of electronic and thermal Free Energies -823.705325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8439 -0.0083 1.5153 6.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4690 -102.5089 -116.4917 0.0422 -4.5137 0.0141

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