GENERAL INFO

Title: 000211489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126204
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: -789.533662127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5428 -1.4433 3.8107 4.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2414 -106.1611 -112.9988 -7.5994 7.8513 -3.8086

JOB |

Energies

Energy Value Units
SCF Done: -789.533633082 Eh
Zero-point correction 0.353026 Eh
Thermal correction to Energy 0.371031 Eh
Thermal correction to Enthalpy 0.371975 Eh
Thermal correction to Gibbs Free Energy 0.306645 Eh
Sum of electronic and zero-point Energies -789.180607 Eh
Sum of electronic and thermal Energies -789.162602 Eh
Sum of electronic and thermal Enthalpies -789.161658 Eh
Sum of electronic and thermal Free Energies -789.226988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6089 -1.4254 -3.7726 4.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4791 -105.8125 -112.6504 7.8081 8.3958 4.1167

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