GENERAL INFO

Title: 000157894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.437691881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1041 0.9371 -0.3236 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7486 -44.7823 -47.6641 -0.5475 0.7113 -0.2424

JOB |

Energies

Energy Value Units
SCF Done: -368.437695464 Eh
Zero-point correction 0.231481 Eh
Thermal correction to Energy 0.240110 Eh
Thermal correction to Enthalpy 0.241054 Eh
Thermal correction to Gibbs Free Energy 0.198968 Eh
Sum of electronic and zero-point Energies -368.206214 Eh
Sum of electronic and thermal Energies -368.197586 Eh
Sum of electronic and thermal Enthalpies -368.196642 Eh
Sum of electronic and thermal Free Energies -368.238727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 -0.8062 0.1937 2.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7425 -44.8294 -47.6939 0.4414 -0.6185 0.0153

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