GENERAL INFO

Title: 000069843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -369.262996198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2018 -0.0613 0.7880 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6464 -57.0222 -59.1251 -0.3162 -0.6168 0.3989

JOB |

Energies

Energy Value Units
SCF Done: -369.262991702 Eh
Zero-point correction 0.237506 Eh
Thermal correction to Energy 0.248224 Eh
Thermal correction to Enthalpy 0.249169 Eh
Thermal correction to Gibbs Free Energy 0.199877 Eh
Sum of electronic and zero-point Energies -369.025485 Eh
Sum of electronic and thermal Energies -369.014767 Eh
Sum of electronic and thermal Enthalpies -369.013823 Eh
Sum of electronic and thermal Free Energies -369.063115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2073 -0.0780 0.7850 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6114 -57.0381 -59.1449 -0.2975 -0.6512 0.4279

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