GENERAL INFO

Title: 000110688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88911
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: -328.824378429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5135 0.0001 -0.8711 1.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1780 -49.3251 -49.4791 -0.0003 3.8218 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -328.824385920 Eh
Zero-point correction 0.190241 Eh
Thermal correction to Energy 0.197244 Eh
Thermal correction to Enthalpy 0.198188 Eh
Thermal correction to Gibbs Free Energy 0.159173 Eh
Sum of electronic and zero-point Energies -328.634145 Eh
Sum of electronic and thermal Energies -328.627142 Eh
Sum of electronic and thermal Enthalpies -328.626198 Eh
Sum of electronic and thermal Free Energies -328.665213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 0.0001 -0.8838 1.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9931 -49.3249 -49.7373 -0.0001 3.8876 0.0002

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