GENERAL INFO

Title: 000283090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.555579272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7332 -0.2139 -3.4619 4.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7562 -107.4287 -113.1219 -3.7377 8.9756 -1.6966

JOB |

Energies

Energy Value Units
SCF Done: -789.555447428 Eh
Zero-point correction 0.355314 Eh
Thermal correction to Energy 0.372208 Eh
Thermal correction to Enthalpy 0.373152 Eh
Thermal correction to Gibbs Free Energy 0.312817 Eh
Sum of electronic and zero-point Energies -789.200134 Eh
Sum of electronic and thermal Energies -789.183239 Eh
Sum of electronic and thermal Enthalpies -789.182295 Eh
Sum of electronic and thermal Free Energies -789.242631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7348 0.4042 -3.4434 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7423 -106.9340 -113.8303 -5.4244 8.1605 -0.4923

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