GENERAL INFO

Title: 000150635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 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: -677.227201380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3062 -1.3824 0.5210 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5180 -95.7800 -112.7601 -7.5616 -0.9864 -1.3302

JOB |

Energies

Energy Value Units
SCF Done: -677.227232414 Eh
Zero-point correction 0.342054 Eh
Thermal correction to Energy 0.362447 Eh
Thermal correction to Enthalpy 0.363391 Eh
Thermal correction to Gibbs Free Energy 0.290180 Eh
Sum of electronic and zero-point Energies -676.885178 Eh
Sum of electronic and thermal Energies -676.864786 Eh
Sum of electronic and thermal Enthalpies -676.863842 Eh
Sum of electronic and thermal Free Energies -676.937053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3155 -1.0441 1.0138 3.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3983 -100.1889 -108.2046 -6.8551 2.4025 -7.6712

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