GENERAL INFO

Title: 000078194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53287
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: -369.269570708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9748 -0.8069 0.7523 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7399 -56.6382 -57.6361 3.2668 -4.0609 0.7141

JOB |

Energies

Energy Value Units
SCF Done: -369.269584586 Eh
Zero-point correction 0.239814 Eh
Thermal correction to Energy 0.249672 Eh
Thermal correction to Enthalpy 0.250616 Eh
Thermal correction to Gibbs Free Energy 0.205384 Eh
Sum of electronic and zero-point Energies -369.029770 Eh
Sum of electronic and thermal Energies -369.019913 Eh
Sum of electronic and thermal Enthalpies -369.018969 Eh
Sum of electronic and thermal Free Energies -369.064201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 0.8205 0.7496 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6438 -56.7517 -57.6236 3.3822 4.0279 -0.7752

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