GENERAL INFO

Title: 000284188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N
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: -369.227344238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 0.0924 -1.3988 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3744 -57.6544 -59.1786 -0.5115 -0.6731 -1.0724

JOB |

Energies

Energy Value Units
SCF Done: -369.227375689 Eh
Zero-point correction 0.234819 Eh
Thermal correction to Energy 0.246328 Eh
Thermal correction to Enthalpy 0.247272 Eh
Thermal correction to Gibbs Free Energy 0.196872 Eh
Sum of electronic and zero-point Energies -368.992556 Eh
Sum of electronic and thermal Energies -368.981048 Eh
Sum of electronic and thermal Enthalpies -368.980104 Eh
Sum of electronic and thermal Free Energies -369.030503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -0.2615 1.3760 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5227 -57.3282 -59.4606 0.5383 0.9438 -0.7917

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