GENERAL INFO

Title: 000031169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20361
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: -369.274165119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2942 0.1002 -0.9729 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0091 -56.9860 -59.7754 0.2938 -2.4631 0.0613

JOB |

Energies

Energy Value Units
SCF Done: -369.274177148 Eh
Zero-point correction 0.238766 Eh
Thermal correction to Energy 0.248808 Eh
Thermal correction to Enthalpy 0.249752 Eh
Thermal correction to Gibbs Free Energy 0.203529 Eh
Sum of electronic and zero-point Energies -369.035411 Eh
Sum of electronic and thermal Energies -369.025369 Eh
Sum of electronic and thermal Enthalpies -369.024425 Eh
Sum of electronic and thermal Free Energies -369.070648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 0.1159 0.9673 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9167 -56.9961 -59.8549 -0.3329 -2.4547 -0.1442

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