GENERAL INFO

Title: 000272077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171530
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: -406.124931228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9651 1.6992 0.5862 2.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0240 -62.9771 -61.0244 -4.2438 -2.2950 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -406.124865582 Eh
Zero-point correction 0.222493 Eh
Thermal correction to Energy 0.231733 Eh
Thermal correction to Enthalpy 0.232678 Eh
Thermal correction to Gibbs Free Energy 0.188641 Eh
Sum of electronic and zero-point Energies -405.902372 Eh
Sum of electronic and thermal Energies -405.893132 Eh
Sum of electronic and thermal Enthalpies -405.892188 Eh
Sum of electronic and thermal Free Energies -405.936224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 -1.6085 -0.8034 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9602 -62.7818 -61.4368 4.0084 2.7843 -0.8379

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