GENERAL INFO

Title: 000138856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71745
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: -369.259107016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8524 -1.1829 0.3492 1.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1733 -58.9648 -57.5699 0.4613 -1.5171 -1.2125

JOB |

Energies

Energy Value Units
SCF Done: -369.259105144 Eh
Zero-point correction 0.233845 Eh
Thermal correction to Energy 0.245954 Eh
Thermal correction to Enthalpy 0.246898 Eh
Thermal correction to Gibbs Free Energy 0.194926 Eh
Sum of electronic and zero-point Energies -369.025261 Eh
Sum of electronic and thermal Energies -369.013151 Eh
Sum of electronic and thermal Enthalpies -369.012207 Eh
Sum of electronic and thermal Free Energies -369.064180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8282 -0.3772 1.1913 1.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2688 -57.3702 -58.9061 -1.7344 0.1100 -1.0181

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