GENERAL INFO

Title: 000255593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.814129833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 0.3099 -0.6328 0.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7028 -74.8656 -77.2710 0.0317 -0.2524 1.1849

JOB |

Energies

Energy Value Units
SCF Done: -485.814003537 Eh
Zero-point correction 0.301530 Eh
Thermal correction to Energy 0.314028 Eh
Thermal correction to Enthalpy 0.314972 Eh
Thermal correction to Gibbs Free Energy 0.261772 Eh
Sum of electronic and zero-point Energies -485.512473 Eh
Sum of electronic and thermal Energies -485.499975 Eh
Sum of electronic and thermal Enthalpies -485.499031 Eh
Sum of electronic and thermal Free Energies -485.552232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 0.0615 0.7007 0.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7238 -74.4590 -77.7097 0.1069 0.3064 -0.5179

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