GENERAL INFO

Title: 000142668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76199
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: -485.813841575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4716 0.0106 -0.0104 1.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9885 -74.9070 -74.8980 0.0598 -0.0677 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -485.813847346 Eh
Zero-point correction 0.301277 Eh
Thermal correction to Energy 0.313380 Eh
Thermal correction to Enthalpy 0.314324 Eh
Thermal correction to Gibbs Free Energy 0.265047 Eh
Sum of electronic and zero-point Energies -485.512570 Eh
Sum of electronic and thermal Energies -485.500467 Eh
Sum of electronic and thermal Enthalpies -485.499523 Eh
Sum of electronic and thermal Free Energies -485.548800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4716 0.0008 0.0017 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1622 -74.9070 -74.8975 0.0079 -0.0074 0.0004

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