GENERAL INFO

Title: 000009985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7934
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: -369.276823903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 0.7715 0.4835 1.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6030 -60.0643 -56.0651 1.4644 -0.1060 -1.2935

JOB |

Energies

Energy Value Units
SCF Done: -369.276830717 Eh
Zero-point correction 0.238828 Eh
Thermal correction to Energy 0.248851 Eh
Thermal correction to Enthalpy 0.249795 Eh
Thermal correction to Gibbs Free Energy 0.203719 Eh
Sum of electronic and zero-point Energies -369.038002 Eh
Sum of electronic and thermal Energies -369.027980 Eh
Sum of electronic and thermal Enthalpies -369.027036 Eh
Sum of electronic and thermal Free Energies -369.073111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 0.7614 -0.5086 1.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5116 -59.9990 -56.1699 -1.4312 -0.0742 1.4351

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