GENERAL INFO

Title: 000253532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.200446011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3097 -0.0866 -0.5735 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3924 -65.8647 -68.3678 0.5173 -1.1435 5.6986

JOB |

Energies

Energy Value Units
SCF Done: -444.200442225 Eh
Zero-point correction 0.225855 Eh
Thermal correction to Energy 0.237424 Eh
Thermal correction to Enthalpy 0.238368 Eh
Thermal correction to Gibbs Free Energy 0.188307 Eh
Sum of electronic and zero-point Energies -443.974587 Eh
Sum of electronic and thermal Energies -443.963018 Eh
Sum of electronic and thermal Enthalpies -443.962074 Eh
Sum of electronic and thermal Free Energies -444.012135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3111 -0.0907 -0.5676 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2037 -66.0557 -68.1895 0.5023 -0.9831 5.7483

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