GENERAL INFO

Title: 000020618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -328.807787089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 0.4285 1.0536 1.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7108 -49.1300 -51.7892 0.3718 0.8448 -1.2977

JOB |

Energies

Energy Value Units
SCF Done: -328.807810956 Eh
Zero-point correction 0.188932 Eh
Thermal correction to Energy 0.196122 Eh
Thermal correction to Enthalpy 0.197067 Eh
Thermal correction to Gibbs Free Energy 0.157940 Eh
Sum of electronic and zero-point Energies -328.618879 Eh
Sum of electronic and thermal Energies -328.611689 Eh
Sum of electronic and thermal Enthalpies -328.610744 Eh
Sum of electronic and thermal Free Energies -328.649871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 0.3864 1.0716 1.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6696 -49.0343 -51.9556 0.3007 0.7583 -1.2048

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