GENERAL INFO

Title: 000276165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172648
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: -369.220030474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1402 0.3170 1.5038 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9007 -57.2513 -59.6785 0.2042 3.8349 -0.5671

JOB |

Energies

Energy Value Units
SCF Done: -369.220035881 Eh
Zero-point correction 0.235116 Eh
Thermal correction to Energy 0.246500 Eh
Thermal correction to Enthalpy 0.247444 Eh
Thermal correction to Gibbs Free Energy 0.197010 Eh
Sum of electronic and zero-point Energies -368.984919 Eh
Sum of electronic and thermal Energies -368.973536 Eh
Sum of electronic and thermal Enthalpies -368.972592 Eh
Sum of electronic and thermal Free Energies -369.023026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1351 -0.3321 1.5010 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9187 -57.2876 -59.7129 0.2837 -3.9755 0.6912

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