GENERAL INFO

Title: 000109934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -599.985677154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6375 -0.3078 0.0404 2.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8608 -91.6874 -91.4124 -1.0106 0.0384 -3.9547

JOB |

Energies

Energy Value Units
SCF Done: -599.985637689 Eh
Zero-point correction 0.314262 Eh
Thermal correction to Energy 0.331135 Eh
Thermal correction to Enthalpy 0.332080 Eh
Thermal correction to Gibbs Free Energy 0.266434 Eh
Sum of electronic and zero-point Energies -599.671376 Eh
Sum of electronic and thermal Energies -599.654502 Eh
Sum of electronic and thermal Enthalpies -599.653558 Eh
Sum of electronic and thermal Free Energies -599.719204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6515 -0.0917 0.1092 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8765 -92.1464 -91.1065 -1.0811 0.2260 -3.9372

Report data Creative Commons License
This HTML file Creative Commons License