GENERAL INFO

Title: 000201518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -716.822607789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8800 2.1623 3.3941 4.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3985 -108.9732 -111.1917 -7.4191 -9.9227 -9.6773

JOB |

Energies

Energy Value Units
SCF Done: -716.822469605 Eh
Zero-point correction 0.396173 Eh
Thermal correction to Energy 0.414294 Eh
Thermal correction to Enthalpy 0.415238 Eh
Thermal correction to Gibbs Free Energy 0.349203 Eh
Sum of electronic and zero-point Energies -716.426297 Eh
Sum of electronic and thermal Energies -716.408176 Eh
Sum of electronic and thermal Enthalpies -716.407232 Eh
Sum of electronic and thermal Free Energies -716.473266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3186 2.6266 3.4946 4.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1936 -111.8678 -111.8690 -7.4124 -8.1707 -11.7110

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