GENERAL INFO

Title: 000025187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.424578389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7313 0.3891 0.6978 1.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9242 -70.4030 -76.2715 -0.2650 4.5080 1.7615

JOB |

Energies

Energy Value Units
SCF Done: -483.424591603 Eh
Zero-point correction 0.253469 Eh
Thermal correction to Energy 0.266355 Eh
Thermal correction to Enthalpy 0.267299 Eh
Thermal correction to Gibbs Free Energy 0.211632 Eh
Sum of electronic and zero-point Energies -483.171123 Eh
Sum of electronic and thermal Energies -483.158237 Eh
Sum of electronic and thermal Enthalpies -483.157293 Eh
Sum of electronic and thermal Free Energies -483.212960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 0.4453 0.6605 1.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2803 -70.1458 -76.5315 0.0292 4.3949 1.1168

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