GENERAL INFO

Title: 000244009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.692949584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1244 -0.0141 1.5030 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7876 -84.1349 -78.9238 0.3760 0.0117 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -522.692922309 Eh
Zero-point correction 0.280758 Eh
Thermal correction to Energy 0.294899 Eh
Thermal correction to Enthalpy 0.295843 Eh
Thermal correction to Gibbs Free Energy 0.240396 Eh
Sum of electronic and zero-point Energies -522.412164 Eh
Sum of electronic and thermal Energies -522.398024 Eh
Sum of electronic and thermal Enthalpies -522.397079 Eh
Sum of electronic and thermal Free Energies -522.452526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 0.1724 -1.4446 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4892 -84.0022 -79.0957 -0.6525 0.0013 -0.7364

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