GENERAL INFO

Title: 000034203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.220756882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9816 0.4180 -0.7794 1.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3944 -50.4797 -54.3046 -1.9746 -0.6727 -1.8042

JOB |

Energies

Energy Value Units
SCF Done: -331.220703361 Eh
Zero-point correction 0.229953 Eh
Thermal correction to Energy 0.241165 Eh
Thermal correction to Enthalpy 0.242109 Eh
Thermal correction to Gibbs Free Energy 0.192896 Eh
Sum of electronic and zero-point Energies -330.990750 Eh
Sum of electronic and thermal Energies -330.979539 Eh
Sum of electronic and thermal Enthalpies -330.978594 Eh
Sum of electronic and thermal Free Energies -331.027808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 0.4578 0.7401 1.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3543 -50.2920 -54.5227 1.9667 -0.8195 1.5292

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