GENERAL INFO

Title: 000258070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -824.060707343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7030 -2.2860 0.5154 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7934 -108.1022 -116.1005 -2.1256 -1.6296 -0.8224

JOB |

Energies

Energy Value Units
SCF Done: -824.060700123 Eh
Zero-point correction 0.294634 Eh
Thermal correction to Energy 0.310169 Eh
Thermal correction to Enthalpy 0.311113 Eh
Thermal correction to Gibbs Free Energy 0.249745 Eh
Sum of electronic and zero-point Energies -823.766066 Eh
Sum of electronic and thermal Energies -823.750531 Eh
Sum of electronic and thermal Enthalpies -823.749587 Eh
Sum of electronic and thermal Free Energies -823.810956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6943 2.3438 0.0855 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0819 -107.8734 -116.1824 -1.2986 1.5750 -0.6929

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