GENERAL INFO

Title: 000074661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.522642844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2848 0.0000 0.9549 0.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0343 -64.0637 -66.8881 0.0000 -2.7912 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -408.522666804 Eh
Zero-point correction 0.265355 Eh
Thermal correction to Energy 0.275963 Eh
Thermal correction to Enthalpy 0.276907 Eh
Thermal correction to Gibbs Free Energy 0.230785 Eh
Sum of electronic and zero-point Energies -408.257312 Eh
Sum of electronic and thermal Energies -408.246704 Eh
Sum of electronic and thermal Enthalpies -408.245759 Eh
Sum of electronic and thermal Free Energies -408.291881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 0.0000 -0.9458 0.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8478 -64.0636 -67.0594 0.0000 -2.6644 0.0000

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