GENERAL INFO

Title: 000230086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141108
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: -824.040810224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6295 -0.2116 -1.9537 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3765 -101.0733 -114.1337 -0.7601 -4.0137 -1.7579

JOB |

Energies

Energy Value Units
SCF Done: -824.040765860 Eh
Zero-point correction 0.292299 Eh
Thermal correction to Energy 0.309971 Eh
Thermal correction to Enthalpy 0.310915 Eh
Thermal correction to Gibbs Free Energy 0.241920 Eh
Sum of electronic and zero-point Energies -823.748467 Eh
Sum of electronic and thermal Energies -823.730795 Eh
Sum of electronic and thermal Enthalpies -823.729851 Eh
Sum of electronic and thermal Free Energies -823.798846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3222 0.5853 -1.9525 2.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0492 -101.1797 -114.3042 0.8080 1.4724 3.7999

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