GENERAL INFO

Title: 000141907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73003
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: -368.066828351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 3.8995 -1.4183 4.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1787 -67.2985 -56.7451 1.2888 -0.4367 4.2003

JOB |

Energies

Energy Value Units
SCF Done: -368.066938974 Eh
Zero-point correction 0.212193 Eh
Thermal correction to Energy 0.223611 Eh
Thermal correction to Enthalpy 0.224555 Eh
Thermal correction to Gibbs Free Energy 0.175890 Eh
Sum of electronic and zero-point Energies -367.854746 Eh
Sum of electronic and thermal Energies -367.843328 Eh
Sum of electronic and thermal Enthalpies -367.842384 Eh
Sum of electronic and thermal Free Energies -367.891049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.8112 1.6903 4.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0417 -67.7185 -57.5141 -0.0031 0.0026 -5.2779

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