GENERAL INFO

Title: 000150978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -678.487281791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 0.3273 0.4566 1.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3895 -106.6271 -102.3507 -0.9586 -0.1318 2.0138

JOB |

Energies

Energy Value Units
SCF Done: -678.487235170 Eh
Zero-point correction 0.373799 Eh
Thermal correction to Energy 0.390943 Eh
Thermal correction to Enthalpy 0.391887 Eh
Thermal correction to Gibbs Free Energy 0.328544 Eh
Sum of electronic and zero-point Energies -678.113436 Eh
Sum of electronic and thermal Energies -678.096292 Eh
Sum of electronic and thermal Enthalpies -678.095348 Eh
Sum of electronic and thermal Free Energies -678.158692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.4370 0.3733 1.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6308 -105.4226 -103.6456 -1.1073 0.0582 2.7497

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