GENERAL INFO

Title: 000027734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -526.224533269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 0.5602 -0.5436 0.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8949 -84.8450 -84.3458 0.7577 -0.5004 0.8596

JOB |

Energies

Energy Value Units
SCF Done: -526.224553564 Eh
Zero-point correction 0.346436 Eh
Thermal correction to Energy 0.362030 Eh
Thermal correction to Enthalpy 0.362974 Eh
Thermal correction to Gibbs Free Energy 0.303943 Eh
Sum of electronic and zero-point Energies -525.878118 Eh
Sum of electronic and thermal Energies -525.862523 Eh
Sum of electronic and thermal Enthalpies -525.861579 Eh
Sum of electronic and thermal Free Energies -525.920611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 0.4376 0.6318 0.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7940 -84.5404 -84.6885 -0.5885 -0.5995 -0.9107

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