GENERAL INFO

Title: 000244862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148899
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: -639.250060188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4014 -0.1460 0.4606 0.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5259 -97.8417 -97.7376 2.0252 0.5686 -2.6258

JOB |

Energies

Energy Value Units
SCF Done: -639.250008911 Eh
Zero-point correction 0.345317 Eh
Thermal correction to Energy 0.361466 Eh
Thermal correction to Enthalpy 0.362410 Eh
Thermal correction to Gibbs Free Energy 0.300294 Eh
Sum of electronic and zero-point Energies -638.904692 Eh
Sum of electronic and thermal Energies -638.888543 Eh
Sum of electronic and thermal Enthalpies -638.887599 Eh
Sum of electronic and thermal Free Energies -638.949715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 -0.1887 -0.4400 0.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5534 -97.3218 -98.2488 -1.9868 0.8540 2.5921

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