GENERAL INFO

Title: 000059686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.580575010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 -1.1005 3.3204 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7629 -109.7071 -117.8368 10.6194 -2.1578 5.8743

JOB |

Energies

Energy Value Units
SCF Done: -827.580548651 Eh
Zero-point correction 0.357443 Eh
Thermal correction to Energy 0.377648 Eh
Thermal correction to Enthalpy 0.378592 Eh
Thermal correction to Gibbs Free Energy 0.303602 Eh
Sum of electronic and zero-point Energies -827.223106 Eh
Sum of electronic and thermal Energies -827.202901 Eh
Sum of electronic and thermal Enthalpies -827.201957 Eh
Sum of electronic and thermal Free Energies -827.276946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -0.9351 -3.3804 3.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3486 -110.4726 -118.0255 -10.1224 -1.9226 -5.7548

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