GENERAL INFO

Title: 000111244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88582
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: -369.261168731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3462 -0.2041 1.3114 1.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2315 -58.9304 -59.5390 -0.8303 0.2617 1.1636

JOB |

Energies

Energy Value Units
SCF Done: -369.261168865 Eh
Zero-point correction 0.233374 Eh
Thermal correction to Energy 0.245494 Eh
Thermal correction to Enthalpy 0.246438 Eh
Thermal correction to Gibbs Free Energy 0.195083 Eh
Sum of electronic and zero-point Energies -369.027795 Eh
Sum of electronic and thermal Energies -369.015675 Eh
Sum of electronic and thermal Enthalpies -369.014731 Eh
Sum of electronic and thermal Free Energies -369.066086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3360 0.2093 1.3132 1.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2135 -58.9269 -59.4920 -0.8362 -0.3229 -1.0725

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