GENERAL INFO

Title: 000080555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.200698503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3477 -2.1773 0.0805 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5748 -66.9376 -68.9225 0.8764 -2.9715 1.8120

JOB |

Energies

Energy Value Units
SCF Done: -444.200667535 Eh
Zero-point correction 0.224814 Eh
Thermal correction to Energy 0.236042 Eh
Thermal correction to Enthalpy 0.236986 Eh
Thermal correction to Gibbs Free Energy 0.185677 Eh
Sum of electronic and zero-point Energies -443.975853 Eh
Sum of electronic and thermal Energies -443.964626 Eh
Sum of electronic and thermal Enthalpies -443.963682 Eh
Sum of electronic and thermal Free Energies -444.014991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4269 -2.0953 -0.3694 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1457 -66.8562 -69.3782 -0.4060 -3.0241 -1.7002

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