GENERAL INFO

Title: 000012558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10862
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: -328.819550277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 0.6235 1.1753 1.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2213 -50.0282 -51.4994 0.3841 0.5505 -2.0085

JOB |

Energies

Energy Value Units
SCF Done: -328.819553641 Eh
Zero-point correction 0.189741 Eh
Thermal correction to Energy 0.196888 Eh
Thermal correction to Enthalpy 0.197832 Eh
Thermal correction to Gibbs Free Energy 0.158172 Eh
Sum of electronic and zero-point Energies -328.629813 Eh
Sum of electronic and thermal Energies -328.622666 Eh
Sum of electronic and thermal Enthalpies -328.621722 Eh
Sum of electronic and thermal Free Energies -328.661381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.5822 1.1950 1.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2415 -49.8858 -51.7136 0.4125 0.6204 -1.9687

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