GENERAL INFO

Title: 000220576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133325
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: -442.963973114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5105 -0.7719 0.3519 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3776 -61.4692 -70.8028 1.2174 1.1321 1.4366

JOB |

Energies

Energy Value Units
SCF Done: -442.963974832 Eh
Zero-point correction 0.202545 Eh
Thermal correction to Energy 0.213435 Eh
Thermal correction to Enthalpy 0.214380 Eh
Thermal correction to Gibbs Free Energy 0.166600 Eh
Sum of electronic and zero-point Energies -442.761430 Eh
Sum of electronic and thermal Energies -442.750539 Eh
Sum of electronic and thermal Enthalpies -442.749595 Eh
Sum of electronic and thermal Free Energies -442.797375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6617 -0.2067 0.4453 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1817 -61.7623 -70.9908 0.2320 0.9416 0.2543

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