GENERAL INFO

Title: 000046829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.570106723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -0.2712 0.6354 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4387 -67.9577 -71.3559 0.3995 0.4750 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -446.570090745 Eh
Zero-point correction 0.273152 Eh
Thermal correction to Energy 0.284232 Eh
Thermal correction to Enthalpy 0.285176 Eh
Thermal correction to Gibbs Free Energy 0.236891 Eh
Sum of electronic and zero-point Energies -446.296939 Eh
Sum of electronic and thermal Energies -446.285858 Eh
Sum of electronic and thermal Enthalpies -446.284914 Eh
Sum of electronic and thermal Free Energies -446.333200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1555 0.2640 0.6409 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4959 -67.9272 -71.3624 0.3720 -0.5137 0.0523

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