GENERAL INFO

Title: 000065682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38351
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: -483.423521704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4396 0.2704 0.8224 0.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3342 -70.8883 -76.3171 -2.3584 -0.9291 2.7381

JOB |

Energies

Energy Value Units
SCF Done: -483.423479552 Eh
Zero-point correction 0.253321 Eh
Thermal correction to Energy 0.265967 Eh
Thermal correction to Enthalpy 0.266911 Eh
Thermal correction to Gibbs Free Energy 0.213478 Eh
Sum of electronic and zero-point Energies -483.170158 Eh
Sum of electronic and thermal Energies -483.157513 Eh
Sum of electronic and thermal Enthalpies -483.156569 Eh
Sum of electronic and thermal Free Energies -483.210002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 0.3056 -0.7929 0.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3237 -70.7191 -76.6779 2.3733 -0.5200 -2.3149

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