GENERAL INFO

Title: 000033287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -368.388806785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 2.0051 -0.1757 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1458 -43.0353 -47.8694 -1.7858 0.6629 1.4629

JOB |

Energies

Energy Value Units
SCF Done: -368.388793751 Eh
Zero-point correction 0.225624 Eh
Thermal correction to Energy 0.236811 Eh
Thermal correction to Enthalpy 0.237755 Eh
Thermal correction to Gibbs Free Energy 0.189100 Eh
Sum of electronic and zero-point Energies -368.163170 Eh
Sum of electronic and thermal Energies -368.151983 Eh
Sum of electronic and thermal Enthalpies -368.151039 Eh
Sum of electronic and thermal Free Energies -368.199693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 1.7961 0.1314 1.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0785 -43.2368 -47.9046 1.6888 0.6115 -1.4725

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