GENERAL INFO

Title: 000189351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 1
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: -806.535239235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 1.5119 5.4641 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7948 -114.4897 -119.3216 0.7728 1.3395 -12.5862

JOB |

Energies

Energy Value Units
SCF Done: -806.535153515 Eh
Zero-point correction 0.346191 Eh
Thermal correction to Energy 0.365759 Eh
Thermal correction to Enthalpy 0.366703 Eh
Thermal correction to Gibbs Free Energy 0.297901 Eh
Sum of electronic and zero-point Energies -806.188962 Eh
Sum of electronic and thermal Energies -806.169395 Eh
Sum of electronic and thermal Enthalpies -806.168451 Eh
Sum of electronic and thermal Free Energies -806.237253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1417 3.5819 -4.1005 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2372 -106.2804 -128.1535 1.2987 -4.2204 7.3834

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