GENERAL INFO

Title: 000081653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -291.946842494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 0.0074 -0.2262 0.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5543 -45.8197 -47.2668 -0.0289 1.9257 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -291.946841162 Eh
Zero-point correction 0.200887 Eh
Thermal correction to Energy 0.210688 Eh
Thermal correction to Enthalpy 0.211632 Eh
Thermal correction to Gibbs Free Energy 0.166553 Eh
Sum of electronic and zero-point Energies -291.745954 Eh
Sum of electronic and thermal Energies -291.736153 Eh
Sum of electronic and thermal Enthalpies -291.735209 Eh
Sum of electronic and thermal Free Energies -291.780288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3565 0.0039 -0.2485 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3394 -45.8193 -47.5502 -0.0118 1.9698 0.0196

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