GENERAL INFO

Title: 000207310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123643
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: -789.490172182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8990 1.0227 -0.9736 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6776 -107.4577 -109.7161 5.6311 -4.0777 -0.2801

JOB |

Energies

Energy Value Units
SCF Done: -789.490174877 Eh
Zero-point correction 0.351157 Eh
Thermal correction to Energy 0.370459 Eh
Thermal correction to Enthalpy 0.371403 Eh
Thermal correction to Gibbs Free Energy 0.298368 Eh
Sum of electronic and zero-point Energies -789.139017 Eh
Sum of electronic and thermal Energies -789.119716 Eh
Sum of electronic and thermal Enthalpies -789.118772 Eh
Sum of electronic and thermal Free Energies -789.191807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0858 0.0021 -0.3631 5.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8816 -110.1278 -108.7271 -1.1582 -1.6730 0.8247

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