GENERAL INFO

Title: 000013645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9868
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: -485.820702497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0480 -0.0166 0.6544 0.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2439 -75.3923 -78.3352 0.3211 0.9490 -0.3055

JOB |

Energies

Energy Value Units
SCF Done: -485.820698013 Eh
Zero-point correction 0.299473 Eh
Thermal correction to Energy 0.312053 Eh
Thermal correction to Enthalpy 0.312998 Eh
Thermal correction to Gibbs Free Energy 0.262991 Eh
Sum of electronic and zero-point Energies -485.521225 Eh
Sum of electronic and thermal Energies -485.508645 Eh
Sum of electronic and thermal Enthalpies -485.507700 Eh
Sum of electronic and thermal Free Energies -485.557707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 -0.0131 0.6552 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2750 -75.3917 -78.3543 0.3306 0.9965 -0.3216

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