GENERAL INFO

Title: 000136106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69900
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: -406.136535246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 -0.0001 -0.0005 1.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2723 -59.9076 -59.9101 0.0054 -0.0073 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -406.136509331 Eh
Zero-point correction 0.226521 Eh
Thermal correction to Energy 0.233709 Eh
Thermal correction to Enthalpy 0.234653 Eh
Thermal correction to Gibbs Free Energy 0.195577 Eh
Sum of electronic and zero-point Energies -405.909988 Eh
Sum of electronic and thermal Energies -405.902800 Eh
Sum of electronic and thermal Enthalpies -405.901856 Eh
Sum of electronic and thermal Free Energies -405.940933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.0213 -1.5016 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9071 -59.9118 -67.3118 0.0004 -0.0574 0.1021

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