GENERAL INFO

Title: 000108358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86047
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: -444.205809457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0103 -1.7741 -0.0177 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9915 -58.0483 -72.6909 0.9760 -2.1319 0.2522

JOB |

Energies

Energy Value Units
SCF Done: -444.205810093 Eh
Zero-point correction 0.225742 Eh
Thermal correction to Energy 0.237588 Eh
Thermal correction to Enthalpy 0.238532 Eh
Thermal correction to Gibbs Free Energy 0.188304 Eh
Sum of electronic and zero-point Energies -443.980068 Eh
Sum of electronic and thermal Energies -443.968222 Eh
Sum of electronic and thermal Enthalpies -443.967278 Eh
Sum of electronic and thermal Free Energies -444.017506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 1.6823 -0.5565 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1904 -59.7527 -71.1573 1.7832 1.5050 -4.5756

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