GENERAL INFO

Title: 000271132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.190747114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3459 2.3820 -0.1116 3.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3093 -99.3364 -88.7347 7.0794 -1.5961 -1.0702

JOB |

Energies

Energy Value Units
SCF Done: -601.190680315 Eh
Zero-point correction 0.336635 Eh
Thermal correction to Energy 0.353569 Eh
Thermal correction to Enthalpy 0.354513 Eh
Thermal correction to Gibbs Free Energy 0.290976 Eh
Sum of electronic and zero-point Energies -600.854045 Eh
Sum of electronic and thermal Energies -600.837112 Eh
Sum of electronic and thermal Enthalpies -600.836167 Eh
Sum of electronic and thermal Free Energies -600.899704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2259 2.4962 0.0526 3.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2039 -100.3768 -88.8071 -7.8061 -1.4819 1.2961

Report data Creative Commons License
This HTML file Creative Commons License