GENERAL INFO

Title: 000138130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70440
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: -483.439719105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -0.1208 0.0180 2.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7625 -68.8981 -79.0289 -0.7849 0.1183 -1.2102

JOB |

Energies

Energy Value Units
SCF Done: -483.439697993 Eh
Zero-point correction 0.252857 Eh
Thermal correction to Energy 0.266237 Eh
Thermal correction to Enthalpy 0.267181 Eh
Thermal correction to Gibbs Free Energy 0.212799 Eh
Sum of electronic and zero-point Energies -483.186841 Eh
Sum of electronic and thermal Energies -483.173461 Eh
Sum of electronic and thermal Enthalpies -483.172517 Eh
Sum of electronic and thermal Free Energies -483.226899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2144 -0.1325 -0.0039 2.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7822 -68.7534 -79.1711 0.7844 0.0062 -0.0143

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