GENERAL INFO

Title: 000007753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4127
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: -331.221515894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 0.6263 -0.2222 1.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2062 -52.6993 -54.1155 -0.5515 -1.9314 1.1728

JOB |

Energies

Energy Value Units
SCF Done: -331.221498606 Eh
Zero-point correction 0.229575 Eh
Thermal correction to Energy 0.240708 Eh
Thermal correction to Enthalpy 0.241652 Eh
Thermal correction to Gibbs Free Energy 0.193398 Eh
Sum of electronic and zero-point Energies -330.991923 Eh
Sum of electronic and thermal Energies -330.980791 Eh
Sum of electronic and thermal Enthalpies -330.979847 Eh
Sum of electronic and thermal Free Energies -331.028101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 -0.4585 -0.3939 1.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3557 -52.1625 -54.5924 -1.1651 1.8239 -0.3342

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