GENERAL INFO

Title: 000081570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1
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: -406.118403457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9813 -0.8560 0.0492 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0496 -59.9976 -62.8866 -1.2955 -0.2589 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -406.118400712 Eh
Zero-point correction 0.222521 Eh
Thermal correction to Energy 0.232223 Eh
Thermal correction to Enthalpy 0.233167 Eh
Thermal correction to Gibbs Free Energy 0.187247 Eh
Sum of electronic and zero-point Energies -405.895880 Eh
Sum of electronic and thermal Energies -405.886178 Eh
Sum of electronic and thermal Enthalpies -405.885233 Eh
Sum of electronic and thermal Free Energies -405.931154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9782 -0.8632 0.0474 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1627 -60.0474 -62.8876 -1.3652 -0.2446 -0.0038

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