GENERAL INFO

Title: 000192825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114429
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: -406.126505960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6129 1.0239 0.2446 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5037 -59.8710 -63.6440 -0.9910 -0.2235 0.7394

JOB |

Energies

Energy Value Units
SCF Done: -406.126516785 Eh
Zero-point correction 0.224014 Eh
Thermal correction to Energy 0.232981 Eh
Thermal correction to Enthalpy 0.233925 Eh
Thermal correction to Gibbs Free Energy 0.190422 Eh
Sum of electronic and zero-point Energies -405.902502 Eh
Sum of electronic and thermal Energies -405.893536 Eh
Sum of electronic and thermal Enthalpies -405.892592 Eh
Sum of electronic and thermal Free Energies -405.936095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 -1.0246 0.2641 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5069 -59.9664 -63.6178 -1.0162 0.2130 -0.7931

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