GENERAL INFO

Title: 000115410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89982
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: -483.444765610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4122 0.7966 -0.6949 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2339 -69.8744 -70.5400 -4.0867 5.7704 1.1819

JOB |

Energies

Energy Value Units
SCF Done: -483.444727577 Eh
Zero-point correction 0.254216 Eh
Thermal correction to Energy 0.267131 Eh
Thermal correction to Enthalpy 0.268075 Eh
Thermal correction to Gibbs Free Energy 0.213774 Eh
Sum of electronic and zero-point Energies -483.190512 Eh
Sum of electronic and thermal Energies -483.177596 Eh
Sum of electronic and thermal Enthalpies -483.176652 Eh
Sum of electronic and thermal Free Energies -483.230954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 -0.8376 0.6482 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0531 -70.0669 -70.3808 4.3263 -5.3858 1.2451

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