GENERAL INFO

Title: 000078206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.204244276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 0.0281 0.8397 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2887 -51.9672 -54.2724 0.1485 0.5866 0.0260

JOB |

Energies

Energy Value Units
SCF Done: -331.204213159 Eh
Zero-point correction 0.229379 Eh
Thermal correction to Energy 0.240412 Eh
Thermal correction to Enthalpy 0.241356 Eh
Thermal correction to Gibbs Free Energy 0.192844 Eh
Sum of electronic and zero-point Energies -330.974834 Eh
Sum of electronic and thermal Energies -330.963801 Eh
Sum of electronic and thermal Enthalpies -330.962857 Eh
Sum of electronic and thermal Free Energies -331.011369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 -0.0496 -0.8251 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4026 -51.9079 -54.2472 -0.1252 -0.6445 -0.1368

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