GENERAL INFO

Title: 000244970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N
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: -406.125431021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 1.4671 0.0003 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9229 -55.8857 -65.9677 0.6611 0.0026 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -406.125432340 Eh
Zero-point correction 0.217209 Eh
Thermal correction to Energy 0.228066 Eh
Thermal correction to Enthalpy 0.229010 Eh
Thermal correction to Gibbs Free Energy 0.182110 Eh
Sum of electronic and zero-point Energies -405.908223 Eh
Sum of electronic and thermal Energies -405.897366 Eh
Sum of electronic and thermal Enthalpies -405.896422 Eh
Sum of electronic and thermal Free Energies -405.943322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9824 1.4296 -0.0003 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9373 -55.9858 -65.9678 -0.7126 0.0026 -0.0011

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