GENERAL INFO

Title: 000144273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.048544740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 1.4057 -0.0114 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9573 -56.0317 -58.9084 -0.0134 0.0070 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -368.048546985 Eh
Zero-point correction 0.209022 Eh
Thermal correction to Energy 0.220879 Eh
Thermal correction to Enthalpy 0.221823 Eh
Thermal correction to Gibbs Free Energy 0.171772 Eh
Sum of electronic and zero-point Energies -367.839524 Eh
Sum of electronic and thermal Energies -367.827668 Eh
Sum of electronic and thermal Enthalpies -367.826724 Eh
Sum of electronic and thermal Free Energies -367.876775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1191 -1.4053 0.0020 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9454 -56.1072 -58.9085 -0.0281 -0.0017 0.0026

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