GENERAL INFO

Title: 000192124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -751.239229867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9010 1.0849 -1.8302 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8975 -107.2799 -113.0251 -4.9497 1.9302 4.0573

JOB |

Energies

Energy Value Units
SCF Done: -751.239250525 Eh
Zero-point correction 0.333099 Eh
Thermal correction to Energy 0.350300 Eh
Thermal correction to Enthalpy 0.351244 Eh
Thermal correction to Gibbs Free Energy 0.287087 Eh
Sum of electronic and zero-point Energies -750.906151 Eh
Sum of electronic and thermal Energies -750.888950 Eh
Sum of electronic and thermal Enthalpies -750.888006 Eh
Sum of electronic and thermal Free Energies -750.952164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 1.1703 1.7821 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4229 -107.1415 -113.0155 5.4369 1.3363 -4.1738

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