GENERAL INFO

Title: 000136612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69456
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: -444.186885500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9794 0.2696 -0.4182 1.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6377 -64.3031 -69.3227 1.5314 -0.2273 3.3757

JOB |

Energies

Energy Value Units
SCF Done: -444.186869528 Eh
Zero-point correction 0.224142 Eh
Thermal correction to Energy 0.235389 Eh
Thermal correction to Enthalpy 0.236333 Eh
Thermal correction to Gibbs Free Energy 0.187960 Eh
Sum of electronic and zero-point Energies -443.962727 Eh
Sum of electronic and thermal Energies -443.951481 Eh
Sum of electronic and thermal Enthalpies -443.950536 Eh
Sum of electronic and thermal Free Energies -443.998910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -0.0811 0.4993 1.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8188 -62.6523 -70.8997 -1.3525 0.9230 0.5343

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