GENERAL INFO

Title: 000252531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N
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: -639.235301324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 0.7135 0.8426 1.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0436 -98.2270 -97.8338 3.8704 -2.3268 4.0202

JOB |

Energies

Energy Value Units
SCF Done: -639.235329716 Eh
Zero-point correction 0.340519 Eh
Thermal correction to Energy 0.358087 Eh
Thermal correction to Enthalpy 0.359031 Eh
Thermal correction to Gibbs Free Energy 0.295711 Eh
Sum of electronic and zero-point Energies -638.894810 Eh
Sum of electronic and thermal Energies -638.877243 Eh
Sum of electronic and thermal Enthalpies -638.876299 Eh
Sum of electronic and thermal Free Energies -638.939619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.6189 0.9149 1.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6785 -99.4944 -96.9624 3.6199 -1.9425 3.9270

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