GENERAL INFO

Title: 000180571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106664
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: -446.552014600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 0.1624 0.7143 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4882 -67.4262 -72.8900 0.2246 -1.5436 -0.2876

JOB |

Energies

Energy Value Units
SCF Done: -446.551990090 Eh
Zero-point correction 0.269013 Eh
Thermal correction to Energy 0.281623 Eh
Thermal correction to Enthalpy 0.282567 Eh
Thermal correction to Gibbs Free Energy 0.231515 Eh
Sum of electronic and zero-point Energies -446.282977 Eh
Sum of electronic and thermal Energies -446.270367 Eh
Sum of electronic and thermal Enthalpies -446.269423 Eh
Sum of electronic and thermal Free Energies -446.320475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0675 -0.1135 0.7226 0.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4654 -67.4135 -72.9488 0.3303 1.4777 -0.0708

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