GENERAL INFO

Title: 000093627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -758.449199013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3472 3.4246 1.7561 4.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0856 -118.2996 -117.1701 3.7086 1.2416 -2.9358

JOB |

Energies

Energy Value Units
SCF Done: -758.449198286 Eh
Zero-point correction 0.462745 Eh
Thermal correction to Energy 0.486085 Eh
Thermal correction to Enthalpy 0.487029 Eh
Thermal correction to Gibbs Free Energy 0.406825 Eh
Sum of electronic and zero-point Energies -757.986453 Eh
Sum of electronic and thermal Energies -757.963113 Eh
Sum of electronic and thermal Enthalpies -757.962169 Eh
Sum of electronic and thermal Free Energies -758.042373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4607 3.3277 1.8496 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7882 -118.6426 -117.4480 3.3685 1.2331 -3.1845

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