GENERAL INFO

Title: 000233459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138720
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: -444.136242003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 0.0003 -1.1151 1.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4194 -63.4496 -67.7356 -0.0013 3.1948 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -444.136234386 Eh
Zero-point correction 0.229121 Eh
Thermal correction to Energy 0.238071 Eh
Thermal correction to Enthalpy 0.239015 Eh
Thermal correction to Gibbs Free Energy 0.195661 Eh
Sum of electronic and zero-point Energies -443.907113 Eh
Sum of electronic and thermal Energies -443.898164 Eh
Sum of electronic and thermal Enthalpies -443.897220 Eh
Sum of electronic and thermal Free Energies -443.940574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3954 0.0000 -1.1208 1.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2008 -63.4496 -67.7801 -0.0001 -3.0571 0.0000

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