GENERAL INFO

Title: 000246440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151675
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: -823.975507427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4368 1.8108 2.5719 4.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6732 -106.4589 -109.3135 -3.9114 -9.2259 5.1842

JOB |

Energies

Energy Value Units
SCF Done: -823.975488173 Eh
Zero-point correction 0.288276 Eh
Thermal correction to Energy 0.306904 Eh
Thermal correction to Enthalpy 0.307848 Eh
Thermal correction to Gibbs Free Energy 0.240051 Eh
Sum of electronic and zero-point Energies -823.687212 Eh
Sum of electronic and thermal Energies -823.668584 Eh
Sum of electronic and thermal Enthalpies -823.667640 Eh
Sum of electronic and thermal Free Energies -823.735437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4751 -3.0662 0.4779 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9957 -103.0728 -113.2649 -8.6092 3.1171 1.4507

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