GENERAL INFO

Title: 000075193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49239
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: -443.021949694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2904 -0.8112 0.0418 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0403 -60.0631 -70.6953 -2.3047 0.1324 -0.4933

JOB |

Energies

Energy Value Units
SCF Done: -443.021939112 Eh
Zero-point correction 0.206503 Eh
Thermal correction to Energy 0.216228 Eh
Thermal correction to Enthalpy 0.217172 Eh
Thermal correction to Gibbs Free Energy 0.172170 Eh
Sum of electronic and zero-point Energies -442.815437 Eh
Sum of electronic and thermal Energies -442.805712 Eh
Sum of electronic and thermal Enthalpies -442.804767 Eh
Sum of electronic and thermal Free Energies -442.849769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3025 -0.7917 0.0381 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8694 -60.1710 -70.6991 -2.1787 0.1197 -0.4497

Report data Creative Commons License
This HTML file Creative Commons License