GENERAL INFO

Title: 000118754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90236
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: -331.216228807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 0.8849 -0.3530 0.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8405 -53.7569 -53.6499 0.2959 -0.0829 1.9515

JOB |

Energies

Energy Value Units
SCF Done: -331.216225527 Eh
Zero-point correction 0.228856 Eh
Thermal correction to Energy 0.240004 Eh
Thermal correction to Enthalpy 0.240948 Eh
Thermal correction to Gibbs Free Energy 0.193048 Eh
Sum of electronic and zero-point Energies -330.987370 Eh
Sum of electronic and thermal Energies -330.976221 Eh
Sum of electronic and thermal Enthalpies -330.975277 Eh
Sum of electronic and thermal Free Energies -331.023177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -0.9019 -0.3361 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8875 -53.8252 -53.5547 0.4419 0.2120 -1.9469

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