GENERAL INFO

Title: 000022707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -446.973528285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9305 0.0001 0.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7090 -58.8771 -59.8512 -0.0001 -0.1110 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -446.973511954 Eh
Zero-point correction 0.290333 Eh
Thermal correction to Energy 0.300492 Eh
Thermal correction to Enthalpy 0.301437 Eh
Thermal correction to Gibbs Free Energy 0.255852 Eh
Sum of electronic and zero-point Energies -446.683179 Eh
Sum of electronic and thermal Energies -446.673020 Eh
Sum of electronic and thermal Enthalpies -446.672075 Eh
Sum of electronic and thermal Free Energies -446.717660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9555 0.0000 0.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7107 -58.8675 -59.8499 0.0000 0.1618 0.0000

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