GENERAL INFO

Title: 000107232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -602.374756866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8033 0.8503 0.0599 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5633 -93.2080 -96.2088 -0.5743 -0.0456 -0.1369

JOB |

Energies

Energy Value Units
SCF Done: -602.374765199 Eh
Zero-point correction 0.361189 Eh
Thermal correction to Energy 0.377562 Eh
Thermal correction to Enthalpy 0.378506 Eh
Thermal correction to Gibbs Free Energy 0.317859 Eh
Sum of electronic and zero-point Energies -602.013576 Eh
Sum of electronic and thermal Energies -601.997203 Eh
Sum of electronic and thermal Enthalpies -601.996259 Eh
Sum of electronic and thermal Free Energies -602.056906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8068 -0.8409 -0.0876 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3484 -93.2288 -96.2137 0.5751 0.0257 0.0139

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