GENERAL INFO

Title: 000054387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.827896361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3563 -0.3410 -1.0707 1.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5919 -53.0255 -56.7426 0.8580 -2.3996 -0.2900

JOB |

Energies

Energy Value Units
SCF Done: -366.827895488 Eh
Zero-point correction 0.193331 Eh
Thermal correction to Energy 0.202148 Eh
Thermal correction to Enthalpy 0.203092 Eh
Thermal correction to Gibbs Free Energy 0.160221 Eh
Sum of electronic and zero-point Energies -366.634565 Eh
Sum of electronic and thermal Energies -366.625747 Eh
Sum of electronic and thermal Enthalpies -366.624803 Eh
Sum of electronic and thermal Free Energies -366.667674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 -0.3470 -1.0661 1.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5084 -53.0812 -56.8813 0.8158 -2.2719 -0.2801

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