GENERAL INFO

Title: 000018066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -443.006159642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 -0.7875 -0.4525 0.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7660 -57.5850 -69.9949 -1.9758 -2.1611 0.0950

JOB |

Energies

Energy Value Units
SCF Done: -443.006162928 Eh
Zero-point correction 0.206629 Eh
Thermal correction to Energy 0.216151 Eh
Thermal correction to Enthalpy 0.217095 Eh
Thermal correction to Gibbs Free Energy 0.172366 Eh
Sum of electronic and zero-point Energies -442.799533 Eh
Sum of electronic and thermal Energies -442.790012 Eh
Sum of electronic and thermal Enthalpies -442.789068 Eh
Sum of electronic and thermal Free Energies -442.833797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3082 -0.7936 -0.4401 0.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8203 -57.6208 -70.0191 -1.9035 -2.0401 -0.1022

Report data Creative Commons License
This HTML file Creative Commons License