GENERAL INFO

Title: 000197289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117136
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: -787.138825923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5485 -1.6115 -3.0162 4.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1396 -107.2316 -105.0814 -5.1809 -11.7126 6.8972

JOB |

Energies

Energy Value Units
SCF Done: -787.138813524 Eh
Zero-point correction 0.308108 Eh
Thermal correction to Energy 0.324689 Eh
Thermal correction to Enthalpy 0.325633 Eh
Thermal correction to Gibbs Free Energy 0.263837 Eh
Sum of electronic and zero-point Energies -786.830706 Eh
Sum of electronic and thermal Energies -786.814125 Eh
Sum of electronic and thermal Enthalpies -786.813181 Eh
Sum of electronic and thermal Free Energies -786.874977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3345 3.2274 1.5255 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5976 -101.0322 -111.8151 10.6445 6.8067 3.4936

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