GENERAL INFO

Title: 000010834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 2
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: -787.159249070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9197 1.2725 0.1410 1.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9126 -108.0523 -108.4896 3.3465 -1.6220 2.3002

JOB |

Energies

Energy Value Units
SCF Done: -787.159218158 Eh
Zero-point correction 0.311118 Eh
Thermal correction to Energy 0.326980 Eh
Thermal correction to Enthalpy 0.327924 Eh
Thermal correction to Gibbs Free Energy 0.266553 Eh
Sum of electronic and zero-point Energies -786.848100 Eh
Sum of electronic and thermal Energies -786.832238 Eh
Sum of electronic and thermal Enthalpies -786.831294 Eh
Sum of electronic and thermal Free Energies -786.892665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -1.2405 0.3004 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3467 -108.4876 -107.9331 3.9848 1.6839 -2.1664

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