GENERAL INFO

Title: 000069853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.180795130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3540 -0.1485 -0.0817 1.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7564 -63.6227 -69.2885 -0.1585 0.0096 -2.0504

JOB |

Energies

Energy Value Units
SCF Done: -444.180793952 Eh
Zero-point correction 0.223608 Eh
Thermal correction to Energy 0.235934 Eh
Thermal correction to Enthalpy 0.236878 Eh
Thermal correction to Gibbs Free Energy 0.185840 Eh
Sum of electronic and zero-point Energies -443.957186 Eh
Sum of electronic and thermal Energies -443.944860 Eh
Sum of electronic and thermal Enthalpies -443.943916 Eh
Sum of electronic and thermal Free Energies -443.994954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3569 -0.0804 0.1248 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0959 -63.0244 -69.8946 0.1597 -0.0596 0.6236

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