GENERAL INFO

Title: 000247474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149960
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: -443.010151023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9324 0.7561 -0.2420 2.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5468 -59.8131 -70.0731 -0.7647 -0.0890 3.3955

JOB |

Energies

Energy Value Units
SCF Done: -443.010138201 Eh
Zero-point correction 0.204839 Eh
Thermal correction to Energy 0.214854 Eh
Thermal correction to Enthalpy 0.215798 Eh
Thermal correction to Gibbs Free Energy 0.169949 Eh
Sum of electronic and zero-point Energies -442.805299 Eh
Sum of electronic and thermal Energies -442.795285 Eh
Sum of electronic and thermal Enthalpies -442.794340 Eh
Sum of electronic and thermal Free Energies -442.840189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9261 -0.7786 0.2197 2.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0401 -59.9927 -69.8590 0.6797 0.1054 3.6942

Report data Creative Commons License
This HTML file Creative Commons License