GENERAL INFO

Title: 000144454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -485.815011905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 -0.2496 0.6248 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0320 -75.6512 -77.2885 0.0588 -0.6363 1.0127

JOB |

Energies

Energy Value Units
SCF Done: -485.814969063 Eh
Zero-point correction 0.300174 Eh
Thermal correction to Energy 0.312597 Eh
Thermal correction to Enthalpy 0.313541 Eh
Thermal correction to Gibbs Free Energy 0.262504 Eh
Sum of electronic and zero-point Energies -485.514795 Eh
Sum of electronic and thermal Energies -485.502373 Eh
Sum of electronic and thermal Enthalpies -485.501428 Eh
Sum of electronic and thermal Free Energies -485.552465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 0.2142 0.6363 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0607 -75.5471 -77.4093 0.0467 0.7045 -0.9255

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