GENERAL INFO

Title: 000233421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29N
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: -718.937916776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4016 -0.3331 0.0812 0.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5121 -110.9911 -114.1172 2.7626 -1.1173 1.6611

JOB |

Energies

Energy Value Units
SCF Done: -718.937948950 Eh
Zero-point correction 0.418372 Eh
Thermal correction to Energy 0.440351 Eh
Thermal correction to Enthalpy 0.441295 Eh
Thermal correction to Gibbs Free Energy 0.368378 Eh
Sum of electronic and zero-point Energies -718.519577 Eh
Sum of electronic and thermal Energies -718.497598 Eh
Sum of electronic and thermal Enthalpies -718.496653 Eh
Sum of electronic and thermal Free Energies -718.569571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 0.2831 -0.1376 0.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1537 -110.7371 -114.7461 -2.0889 1.3576 1.0083

Report data Creative Commons License
This HTML file Creative Commons License