GENERAL INFO

Title: 000014276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -330.008409752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 0.9809 0.2500 1.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6968 -49.4291 -51.6271 -0.4243 -0.2305 -1.4851

JOB |

Energies

Energy Value Units
SCF Done: -330.008421865 Eh
Zero-point correction 0.211902 Eh
Thermal correction to Energy 0.220126 Eh
Thermal correction to Enthalpy 0.221071 Eh
Thermal correction to Gibbs Free Energy 0.179947 Eh
Sum of electronic and zero-point Energies -329.796520 Eh
Sum of electronic and thermal Energies -329.788295 Eh
Sum of electronic and thermal Enthalpies -329.787351 Eh
Sum of electronic and thermal Free Energies -329.828475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0978 -0.9784 0.2424 1.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7405 -49.4259 -51.6131 -0.3432 0.3152 1.5061

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