GENERAL INFO

Title: 000004946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.396825602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6423 -1.1997 -1.7305 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1483 -116.1499 -112.6370 -1.9931 -5.2930 -10.6358

JOB |

Energies

Energy Value Units
SCF Done: -826.396804499 Eh
Zero-point correction 0.336357 Eh
Thermal correction to Energy 0.355167 Eh
Thermal correction to Enthalpy 0.356111 Eh
Thermal correction to Gibbs Free Energy 0.287294 Eh
Sum of electronic and zero-point Energies -826.060447 Eh
Sum of electronic and thermal Energies -826.041638 Eh
Sum of electronic and thermal Enthalpies -826.040693 Eh
Sum of electronic and thermal Free Energies -826.109511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -1.6077 1.1196 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1475 -122.9957 -106.9426 -0.4167 -2.4499 7.6180

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