GENERAL INFO

Title: 000278527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.893451367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4453 -2.5938 -1.2868 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9795 -69.3551 -68.3457 -6.4644 -0.0001 -2.4575

JOB |

Energies

Energy Value Units
SCF Done: -442.893505644 Eh
Zero-point correction 0.197598 Eh
Thermal correction to Energy 0.210331 Eh
Thermal correction to Enthalpy 0.211275 Eh
Thermal correction to Gibbs Free Energy 0.158297 Eh
Sum of electronic and zero-point Energies -442.695908 Eh
Sum of electronic and thermal Energies -442.683175 Eh
Sum of electronic and thermal Enthalpies -442.682230 Eh
Sum of electronic and thermal Free Energies -442.735208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5990 2.7760 -2.0243 3.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3257 -72.1141 -70.0553 5.1180 -3.0947 2.3935

Report data Creative Commons License
This HTML file Creative Commons License