GENERAL INFO

Title: 000026007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -330.359291803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2958 0.1776 0.1344 5.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6212 -42.5350 -44.6908 0.6365 -1.2542 1.1745

JOB |

Energies

Energy Value Units
SCF Done: -330.359311481 Eh
Zero-point correction 0.221002 Eh
Thermal correction to Energy 0.231549 Eh
Thermal correction to Enthalpy 0.232493 Eh
Thermal correction to Gibbs Free Energy 0.185237 Eh
Sum of electronic and zero-point Energies -330.138309 Eh
Sum of electronic and thermal Energies -330.127762 Eh
Sum of electronic and thermal Enthalpies -330.126818 Eh
Sum of electronic and thermal Free Energies -330.174075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8240 0.1670 0.1758 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5361 -42.1996 -45.1029 -0.3932 -0.6832 -0.7380

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