GENERAL INFO

Title: 000214327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.612531614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0767 1.8542 -1.4828 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9649 -113.1381 -118.2109 -6.1940 4.8290 0.7035

JOB |

Energies

Energy Value Units
SCF Done: -827.612381363 Eh
Zero-point correction 0.359642 Eh
Thermal correction to Energy 0.377795 Eh
Thermal correction to Enthalpy 0.378739 Eh
Thermal correction to Gibbs Free Energy 0.310166 Eh
Sum of electronic and zero-point Energies -827.252739 Eh
Sum of electronic and thermal Energies -827.234586 Eh
Sum of electronic and thermal Enthalpies -827.233642 Eh
Sum of electronic and thermal Free Energies -827.302215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 2.3666 0.4553 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0089 -115.7397 -116.4259 7.7807 -0.1314 -2.9894

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