GENERAL INFO

Title: 000227398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143234
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: -406.118493174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5201 0.4503 3.2666 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9601 -60.8367 -63.9433 1.3532 10.1769 -0.1968

JOB |

Energies

Energy Value Units
SCF Done: -406.118472323 Eh
Zero-point correction 0.221577 Eh
Thermal correction to Energy 0.231845 Eh
Thermal correction to Enthalpy 0.232790 Eh
Thermal correction to Gibbs Free Energy 0.185769 Eh
Sum of electronic and zero-point Energies -405.896895 Eh
Sum of electronic and thermal Energies -405.886627 Eh
Sum of electronic and thermal Enthalpies -405.885683 Eh
Sum of electronic and thermal Free Energies -405.932703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3843 -0.3560 -3.3784 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6021 -60.8408 -65.0033 -1.1152 -10.9245 -0.2134

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