GENERAL INFO

Title: 000167154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103452
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: -444.212076402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8162 0.3617 -0.1880 1.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3653 -61.3907 -72.1758 2.5717 -0.6640 -3.3325

JOB |

Energies

Energy Value Units
SCF Done: -444.212072552 Eh
Zero-point correction 0.225513 Eh
Thermal correction to Energy 0.237627 Eh
Thermal correction to Enthalpy 0.238572 Eh
Thermal correction to Gibbs Free Energy 0.187563 Eh
Sum of electronic and zero-point Energies -443.986560 Eh
Sum of electronic and thermal Energies -443.974445 Eh
Sum of electronic and thermal Enthalpies -443.973501 Eh
Sum of electronic and thermal Free Energies -444.024509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8159 0.3788 0.1528 1.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4421 -61.1377 -72.3657 -2.7811 -0.2840 3.0136

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