GENERAL INFO

Title: 000139364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.200226722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4839 0.7164 0.4724 1.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1066 -61.5602 -71.5074 1.7652 1.5161 -0.7513

JOB |

Energies

Energy Value Units
SCF Done: -444.200222848 Eh
Zero-point correction 0.224318 Eh
Thermal correction to Energy 0.235951 Eh
Thermal correction to Enthalpy 0.236895 Eh
Thermal correction to Gibbs Free Energy 0.187521 Eh
Sum of electronic and zero-point Energies -443.975905 Eh
Sum of electronic and thermal Energies -443.964272 Eh
Sum of electronic and thermal Enthalpies -443.963328 Eh
Sum of electronic and thermal Free Energies -444.012702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 0.7238 0.4720 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3207 -61.5029 -71.5912 1.6981 1.3575 -0.5760

Report data Creative Commons License
This HTML file Creative Commons License