GENERAL INFO

Title: 000142886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76033
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: -366.852882524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 -0.1539 0.3969 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3891 -52.3415 -55.2843 -0.5601 1.5907 0.1792

JOB |

Energies

Energy Value Units
SCF Done: -366.852874769 Eh
Zero-point correction 0.195525 Eh
Thermal correction to Energy 0.203020 Eh
Thermal correction to Enthalpy 0.203964 Eh
Thermal correction to Gibbs Free Energy 0.164210 Eh
Sum of electronic and zero-point Energies -366.657350 Eh
Sum of electronic and thermal Energies -366.649855 Eh
Sum of electronic and thermal Enthalpies -366.648910 Eh
Sum of electronic and thermal Free Energies -366.688665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8288 -0.0734 -0.4843 0.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0382 -52.2758 -55.5561 0.2730 1.5227 0.0187

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