GENERAL INFO

Title: 000031279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -289.510551108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 0.5481 -0.9714 1.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9641 -44.2469 -43.3554 0.1472 0.9153 1.7034

JOB |

Energies

Energy Value Units
SCF Done: -289.510567205 Eh
Zero-point correction 0.155378 Eh
Thermal correction to Energy 0.164202 Eh
Thermal correction to Enthalpy 0.165146 Eh
Thermal correction to Gibbs Free Energy 0.121108 Eh
Sum of electronic and zero-point Energies -289.355189 Eh
Sum of electronic and thermal Energies -289.346366 Eh
Sum of electronic and thermal Enthalpies -289.345421 Eh
Sum of electronic and thermal Free Energies -289.389459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 0.4036 1.0404 1.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9309 -43.7710 -43.9312 -0.3092 0.8640 -1.7927

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