GENERAL INFO

Title: 000043272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -329.128737406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7703 -0.7781 -0.0080 3.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3955 -42.1976 -43.0348 -1.6061 -0.0307 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -329.128736679 Eh
Zero-point correction 0.196833 Eh
Thermal correction to Energy 0.207619 Eh
Thermal correction to Enthalpy 0.208563 Eh
Thermal correction to Gibbs Free Energy 0.160128 Eh
Sum of electronic and zero-point Energies -328.931904 Eh
Sum of electronic and thermal Energies -328.921118 Eh
Sum of electronic and thermal Enthalpies -328.920174 Eh
Sum of electronic and thermal Free Energies -328.968608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 0.4726 -0.0080 3.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0618 -42.2988 -43.0347 -1.7866 0.0352 0.0000

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